GENERAL INFO

Title: C6H6_scan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321191
Program: Gaussian 16 ES64L-G16RevC.01
Author: Løyland, Sverre
Formula: C6H6
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -232.218439407 Eh

Energy Value Units
HF -232.2184394 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.226977719 Eh

Energy Value Units
HF -232.2269777 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.235231995 Eh

Energy Value Units
HF -232.235232 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.243199239 Eh

Energy Value Units
HF -232.2431992 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.250876127 Eh

Energy Value Units
HF -232.2508761 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.258259004 Eh

Energy Value Units
HF -232.258259 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.265343886 Eh

Energy Value Units
HF -232.2653439 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.272126454 Eh

Energy Value Units
HF -232.2721265 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.278602057 Eh

Energy Value Units
HF -232.2786021 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.284765708 Eh

Energy Value Units
HF -232.2847657 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.290603603 Eh

Energy Value Units
HF -232.2906036 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.296126754 Eh

Energy Value Units
HF -232.2961268 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.301321092 Eh

Energy Value Units
HF -232.3013211 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.306180298 Eh

Energy Value Units
HF -232.3061803 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.310697709 Eh

Energy Value Units
HF -232.3106977 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.314866312 Eh

Energy Value Units
HF -232.3148663 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.318678744 Eh

Energy Value Units
HF -232.3186787 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.322127286 Eh

Energy Value Units
HF -232.3221273 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.325203857 Eh

Energy Value Units
HF -232.3252039 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.327900015 Eh

Energy Value Units
HF -232.3279 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.330206946 Eh

Energy Value Units
HF -232.3302069 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.332115459 Eh

Energy Value Units
HF -232.3321155 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.333615983 Eh

Energy Value Units
HF -232.333616 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.334698553 Eh

Energy Value Units
HF -232.3346986 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.335352805 Eh

Energy Value Units
HF -232.3353528 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.335567971 Eh

Energy Value Units
HF -232.335568 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.335332858 Eh

Energy Value Units
HF -232.3353329 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.334635844 Eh

Energy Value Units
HF -232.3346358 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.333464880 Eh

Energy Value Units
HF -232.3334649 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.331807468 Eh

Energy Value Units
HF -232.3318075 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.329650662 Eh

Energy Value Units
HF -232.3296507 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.326981062 Eh

Energy Value Units
HF -232.3269811 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.323784814 Eh

Energy Value Units
HF -232.3237848 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.320047607 Eh

Energy Value Units
HF -232.3200476 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.315754677 Eh

Energy Value Units
HF -232.3157547 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.310890802 Eh

Energy Value Units
HF -232.3108908 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.305440311 Eh

Energy Value Units
HF -232.3054403 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.299387073 Eh

Energy Value Units
HF -232.2993871 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.292714505 Eh

Energy Value Units
HF -232.2927145 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.285405562 Eh

Energy Value Units
HF -232.2854056 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.277442738 Eh

Energy Value Units
HF -232.2774427 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.268808061 Eh

Energy Value Units
HF -232.2688081 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.259483089 Eh

Energy Value Units
HF -232.2594831 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.249448914 Eh

Energy Value Units
HF -232.2494489 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.238686157 Eh

Energy Value Units
HF -232.2386862 Eh

Spin

S^2

S**2 before annihilation = -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.227174974 Eh

Energy Value Units
HF -232.227175 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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