/GeomOpt_OLYP_def2TZVPP 9

GENERAL INFO

Title:	/GeomOpt_OLYP_def2TZVPP 9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/314942
Program:	Gaussian 16 ES64L-G16RevC.01
Author:	Foscato, Marco
Formula:	C30H44Cl2N2Ru
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:	-2282.27212056	Eh

Energy	Value	Units
HF	-2282.2721206	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.3955	3.8448	-0.3069	5.8478

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-226.3822	-231.9894	-262.0204	12.0475	4.5818	2.7519

JOB |

Energies

Energy	Value	Units
SCF Done:	-2292.77754652	Eh

Energy	Value	Units
HF	-2292.7775465	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.0159	4.9128	-0.2423	6.3499

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-222.3218	-230.8723	-251.1936	10.8755	3.0539	1.9110

JOB |

Energies

Energy	Value	Units
SCF Done:	-2294.56529347	Eh

Energy	Value	Units
HF	-2294.5652935	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.9208	4.8953	-0.2181	6.2757

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-223.5798	-232.7981	-253.4334	10.6973	3.4683	2.0953

JOB |

Energies

Energy	Value	Units
SCF Done:	-2294.59845468	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.3218	3.9841	-1.2761	6.0150

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-227.5854	-235.6762	-247.1521	11.1044	1.4270	2.6879

Report data

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