/GeomOpt_OLYP_def2TZVPP As2

GENERAL INFO

Title:	/GeomOpt_OLYP_def2TZVPP As2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/314937
Program:	Gaussian 16 ES64L-G16RevC.01
Author:	Foscato, Marco
Formula:	C4H11AsCl2Ru
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:	-3404.46833175	Eh

Energy	Value	Units
HF	-3404.4683318	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.1582	3.4319	-4.9658	6.1464

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-110.2367	-87.8861	-85.0901	-5.3151	0.4206	5.6201

JOB |

Energies

Energy	Value	Units
SCF Done:	-3410.29051459	Eh

Energy	Value	Units
HF	-3410.2905146	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.8531	2.0222	-5.4721	5.8959

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-102.2134	-87.6670	-84.3784	-3.5032	0.5080	3.1014

JOB |

Energies

Energy	Value	Units
SCF Done:	-3411.12852922	Eh

Energy	Value	Units
HF	-3411.1285292	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.8687	2.0988	-5.4297	5.8857

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-103.4965	-88.3111	-84.4692	-3.6570	0.5558	3.2459

JOB |

Energies

Energy	Value	Units
SCF Done:	-3411.13518574	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.8241	1.9201	-5.2926	5.6901

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-101.0222	-88.7967	-85.1914	-2.9464	0.4230	2.9006

Report data

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