/GeomOpt_OLYP_def2TZVPP A12

GENERAL INFO

Title:	/GeomOpt_OLYP_def2TZVPP A12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/314941
Program:	Gaussian 16 ES64L-G16RevC.01
Author:	Foscato, Marco
Formula:	C22H28Cl2N2Ru
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:	-1970.32862689	Eh

Energy	Value	Units
HF	-1970.3286269	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.7376	-0.0028	6.5096	7.0618

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-162.6872	-204.3335	-193.6962	0.6046	-3.1325	-0.1412

JOB |

Energies

Energy	Value	Units
SCF Done:	-1978.78892008	Eh

Energy	Value	Units
HF	-1978.7889201	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.4331	-0.0086	6.2240	6.3869

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-162.8693	-195.3243	-189.9644	0.5398	-0.8840	-0.0807

JOB |

Energies

Energy	Value	Units
SCF Done:	-1980.21238294	Eh

Energy	Value	Units
HF	-1980.2123829	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.5006	0.0076	6.1499	6.3303

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-163.8695	-196.6936	-191.0698	0.5390	-0.9463	-0.0708

JOB |

Energies

Energy	Value	Units
SCF Done:	-1980.22294644	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.4851	-0.2478	5.9869	6.1733

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-165.7868	-193.7679	-191.5721	-0.1049	-0.8227	0.2828

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