/GeomOpt_OLYP_def2TZVPP A13

GENERAL INFO

Title:	/GeomOpt_OLYP_def2TZVPP A13
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/314940
Program:	Gaussian 16 ES64L-G16RevC.01
Author:	Foscato, Marco
Formula:	C22H26Cl2N2Ru
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:	-1969.16342345	Eh

Energy	Value	Units
HF	-1969.1634235	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.6752	-0.0152	-5.6855	6.7699

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-157.5986	-204.2905	-192.6559	-0.1154	7.5490	0.0109

JOB |

Energies

Energy	Value	Units
SCF Done:	-1977.60276080	Eh

Energy	Value	Units
HF	-1977.6027608	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.4220	-0.0193	-5.4664	5.9789

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-157.5600	-194.9574	-189.3646	-0.1545	5.0437	0.0070

JOB |

Energies

Energy	Value	Units
SCF Done:	-1979.02168448	Eh

Energy	Value	Units
HF	-1979.0216845	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.3837	-0.0120	-5.4165	5.9178

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-158.3641	-196.2341	-190.4516	-0.0867	4.7665	0.0079

JOB |

Energies

Energy	Value	Units
SCF Done:	-1979.03237903	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.2233	0.0093	-5.3862	5.8271

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-160.0688	-193.1580	-190.4127	0.0013	4.6801	0.0059

Report data

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