/GeomOpt_OLYP_def2TZVPP CO

GENERAL INFO

Title:	/GeomOpt_OLYP_def2TZVPP CO
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/314936
Program:	Gaussian 16 ES64L-G16RevC.01
Author:	Foscato, Marco
Formula:	C2H2Cl2ORu
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:	-1164.42045806	Eh

Energy	Value	Units
HF	-1164.4204581	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.3702	-0.0000	-0.0757	4.3709

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-56.0926	-81.3304	-65.1569	0.0000	-2.3825	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-1167.71164052	Eh

Energy	Value	Units
HF	-1167.7116405	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.6008	0.0000	-0.6166	2.6729

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-57.5274	-72.3759	-63.9188	-0.0000	-1.3232	-0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-1168.24892019	Eh

Energy	Value	Units
HF	-1168.2489202	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.6541	0.0000	-0.7901	2.7692

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-57.7496	-73.1766	-64.4979	-0.0000	-1.3875	-0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-1168.25716982	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.3858	0.0000	-0.6723	2.4787

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-58.3193	-70.8176	-64.4238	0.0000	-1.3301	0.0000

Report data

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