C6H6+_scan


Full point group	C1	NOp	1

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.926762867	Eh

Energy	Value	Units
HF	-231.9267629	Eh

Spin

S^2

S**2 before annihilation = 0.7709

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.933565457	Eh

Energy	Value	Units
HF	-231.9335655	Eh

Spin

S^2

S**2 before annihilation = 0.7705

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.940066289	Eh

Energy	Value	Units
HF	-231.9400663	Eh

Spin

S^2

S**2 before annihilation = 0.7701

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.946262261	Eh

Energy	Value	Units
HF	-231.9462623	Eh

Spin

S^2

S**2 before annihilation = 0.7697

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.952149934	Eh

Energy	Value	Units
HF	-231.9521499	Eh

Spin

S^2

S**2 before annihilation = 0.7693

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.957725528	Eh

Energy	Value	Units
HF	-231.9577255	Eh

Spin

S^2

S**2 before annihilation = 0.7689

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.962984923	Eh

Energy	Value	Units
HF	-231.9629849	Eh

Spin

S^2

S**2 before annihilation = 0.7685

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.967923648	Eh

Energy	Value	Units
HF	-231.9679236	Eh

Spin

S^2

S**2 before annihilation = 0.7681

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.972536890	Eh

Energy	Value	Units
HF	-231.9725369	Eh

Spin

S^2

S**2 before annihilation = 0.7677

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.976819481	Eh

Energy	Value	Units
HF	-231.9768195	Eh

Spin

S^2

S**2 before annihilation = 0.7673

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.980757658	Eh

Energy	Value	Units
HF	-231.9807577	Eh

Spin

S^2

S**2 before annihilation = 0.7669

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.984361745	Eh

Energy	Value	Units
HF	-231.9843617	Eh

Spin

S^2

S**2 before annihilation = 0.7665

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.987617688	Eh

Energy	Value	Units
HF	-231.9876177	Eh

Spin

S^2

S**2 before annihilation = 0.7661

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.990518928	Eh

Energy	Value	Units
HF	-231.9905189	Eh

Spin

S^2

S**2 before annihilation = 0.7658

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.993058538	Eh

Energy	Value	Units
HF	-231.9930585	Eh

Spin

S^2

S**2 before annihilation = 0.7654

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.995229229	Eh

Energy	Value	Units
HF	-231.9952292	Eh

Spin

S^2

S**2 before annihilation = 0.7650

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.997023338	Eh

Energy	Value	Units
HF	-231.9970233	Eh

Spin

S^2

S**2 before annihilation = 0.7646

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.998432825	Eh

Energy	Value	Units
HF	-231.9984328	Eh

Spin

S^2

S**2 before annihilation = 0.7643

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.999449272	Eh

Energy	Value	Units
HF	-231.9994493	Eh

Spin

S^2

S**2 before annihilation = 0.7639

JOB |

Energies

Energy	Value	Units
SCF Done:	-232.000063875	Eh

Energy	Value	Units
HF	-232.0000639	Eh

Spin

S^2

S**2 before annihilation = 0.7636

JOB |

Energies

Energy	Value	Units
SCF Done:	-232.000267436	Eh

Energy	Value	Units
HF	-232.0002674	Eh

Spin

S^2

S**2 before annihilation = 0.7632

JOB |

Energies

Energy	Value	Units
SCF Done:	-232.000050360	Eh

Energy	Value	Units
HF	-232.0000504	Eh

Spin

S^2

S**2 before annihilation = 0.7629

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.999402646	Eh

Energy	Value	Units
HF	-231.9994026	Eh

Spin

S^2

S**2 before annihilation = 0.7626

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.998313879	Eh

Energy	Value	Units
HF	-231.9983139	Eh

Spin

S^2

S**2 before annihilation = 0.7623

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.996773230	Eh

Energy	Value	Units
HF	-231.9967732	Eh

Spin

S^2

S**2 before annihilation = 0.7619

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.994782668	Eh

Energy	Value	Units
HF	-231.9947827	Eh

Spin

S^2

S**2 before annihilation = 0.7616

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.995812059	Eh

Energy	Value	Units
HF	-231.9958121	Eh

Spin

S^2

S**2 before annihilation = 0.7648

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.996465851	Eh

Energy	Value	Units
HF	-231.9964659	Eh

Spin

S^2

S**2 before annihilation = 0.7645

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.996647516	Eh

Energy	Value	Units
HF	-231.9966475	Eh

Spin

S^2

S**2 before annihilation = 0.7641

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.996344814	Eh

Energy	Value	Units
HF	-231.9963448	Eh

Spin

S^2

S**2 before annihilation = 0.7637

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.995545093	Eh

Energy	Value	Units
HF	-231.9955451	Eh

Spin

S^2

S**2 before annihilation = 0.7634

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.994235250	Eh

Energy	Value	Units
HF	-231.9942353	Eh

Spin

S^2

S**2 before annihilation = 0.7631

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.992401732	Eh

Energy	Value	Units
HF	-231.9924017	Eh

Spin

S^2

S**2 before annihilation = 0.7627

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.990030529	Eh

Energy	Value	Units
HF	-231.9900305	Eh

Spin

S^2

S**2 before annihilation = 0.7624

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.987107174	Eh

Energy	Value	Units
HF	-231.9871072	Eh

Spin

S^2

S**2 before annihilation = 0.7621

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.983616746	Eh

Energy	Value	Units
HF	-231.9836167	Eh

Spin

S^2

S**2 before annihilation = 0.7618

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.979543868	Eh

Energy	Value	Units
HF	-231.9795439	Eh

Spin

S^2

S**2 before annihilation = 0.7615

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.974872704	Eh

Energy	Value	Units
HF	-231.9748727	Eh

Spin

S^2

S**2 before annihilation = 0.7612

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.969586960	Eh

Energy	Value	Units
HF	-231.969587	Eh

Spin

S^2

S**2 before annihilation = 0.7609

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.963669875	Eh

Energy	Value	Units
HF	-231.9636699	Eh

Spin

S^2

S**2 before annihilation = 0.7606

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.957104222	Eh

Energy	Value	Units
HF	-231.9571042	Eh

Spin

S^2

S**2 before annihilation = 0.7603

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.949872297	Eh

Energy	Value	Units
HF	-231.9498723	Eh

Spin

S^2

S**2 before annihilation = 0.7600

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.941955922	Eh

Energy	Value	Units
HF	-231.9419559	Eh

Spin

S^2

S**2 before annihilation = 0.7598

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.933336438	Eh

Energy	Value	Units
HF	-231.9333364	Eh

Spin

S^2

S**2 before annihilation = 0.7595

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.923994705	Eh

Energy	Value	Units
HF	-231.9239947	Eh

Spin

S^2

S**2 before annihilation = 0.7593

JOB |

Energies

Energy	Value	Units
SCF Done:	-231.913911103	Eh

Energy	Value	Units
HF	-231.9139111	Eh

Spin

S^2

S**2 before annihilation = 0.7590

Report data

This HTML file

Title:	C6H6+_scan
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/321190
Program:	Gaussian 16 ES64L-G16RevC.01
Author:	Løyland, Sverre
Formula:	C6H6
Calculation type:	Single point Structure
Method(s):	UB3LYP

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Full point group

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Energies

Spin

S^2

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Energies

Spin

S^2

JOB |

Energies

Spin

S^2

JOB |

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Spin

S^2

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Spin

S^2

JOB |

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Spin

S^2

JOB |

Energies

Spin

S^2

JOB |

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Spin

S^2

JOB |

Energies

Spin

S^2

JOB |

Energies

Spin

S^2

JOB |

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Spin

S^2

JOB |

Energies

Spin

S^2

JOB |

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Spin

S^2

JOB |

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Spin

S^2

JOB |

Energies

Spin

S^2

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Energies

Spin

S^2

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Energies

Spin

S^2

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Spin

S^2

JOB |

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Spin