/GeomOpt_OLYP_def2TZVPP A15

GENERAL INFO

Title:	/GeomOpt_OLYP_def2TZVPP A15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/314939
Program:	Gaussian 16 ES64L-G16RevC.01
Author:	Foscato, Marco
Formula:	C28H40Cl2N2Ru
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:	-2204.30396693	Eh

Energy	Value	Units
HF	-2204.3039669	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.4926	2.2222	-5.8345	7.1538

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-214.5724	-241.7490	-239.6023	-3.0644	-9.1611	0.3686

JOB |

Energies

Energy	Value	Units
SCF Done:	-2214.31600016	Eh

Energy	Value	Units
HF	-2214.3160002	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.3027	1.8248	-5.6791	6.3941

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-213.5512	-232.9520	-234.6114	-2.0950	-6.0654	1.0879

JOB |

Energies

Energy	Value	Units
SCF Done:	-2216.01196321	Eh

Energy	Value	Units
HF	-2216.0119632	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.1840	1.7396	-5.5360	6.2003

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-215.3083	-234.6018	-236.5474	-2.1836	-5.7377	0.9979

JOB |

Energies

Energy	Value	Units
SCF Done:	-2216.02334456	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.0758	1.7480	-5.2964	5.9512

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-216.7544	-232.1352	-236.2390	-1.9570	-5.3537	1.5916

Report data

Creative Commons License

This HTML file

Creative Commons License