/GeomOpt_OLYP_def2TZVPP H3

GENERAL INFO

Title:	/GeomOpt_OLYP_def2TZVPP H3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/314935
Program:	Gaussian 16 ES64L-G16RevC.01
Author:	Foscato, Marco
Formula:	C4H6Cl2N2Ru
Calculation type:	Geometry optimization Minimum
Method(s):	RHF ROLYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

JOB |

Energies

Energy	Value	Units
SCF Done:	-1276.45050019	Eh

Energy	Value	Units
HF	-1276.4505002	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.2857	-1.3252	7.6822	8.4598

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-80.4850	-98.1215	-58.4030	3.0915	-5.8426	-4.6288

JOB |

Energies

Energy	Value	Units
SCF Done:	-1280.45061797	Eh

Energy	Value	Units
HF	-1280.450618	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.8043	-0.9833	7.6797	7.9499

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-81.2952	-90.7647	-57.9817	2.6278	-3.8481	-4.2094

JOB |

Energies

Energy	Value	Units
SCF Done:	-1281.10950875	Eh

Energy	Value	Units
HF	-1281.1095088	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.8918	-0.9410	7.5419	7.8322

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-81.9600	-92.2602	-58.4721	2.6764	-3.9615	-4.0571

JOB |

Energies

Energy	Value	Units
SCF Done:	-1281.11713420	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.5052	-0.6496	7.4852	7.6626

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-81.9063	-90.1608	-58.6582	4.3726	-4.2443	-4.2110

Report data

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