/GeomOpt_OLYP_def2TZVPP P4

GENERAL INFO

Title:	/GeomOpt_OLYP_def2TZVPP P4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/314932
Program:	Gaussian 16 ES64L-G16RevC.01
Author:	Foscato, Marco
Formula:	C10H23Cl2PRu
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:	-1745.16133219	Eh

Energy	Value	Units
HF	-1745.1613322	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.7111	-3.4402	4.6395	6.8653

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-126.0944	-129.3919	-138.3922	-11.5197	-2.2409	-4.9000

JOB |

Energies

Energy	Value	Units
SCF Done:	-1750.84294929	Eh

Energy	Value	Units
HF	-1750.8429493	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.4386	-2.2896	4.1223	6.4758

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-124.9439	-125.4893	-131.6490	-7.1657	-0.7787	-3.5473

JOB |

Energies

Energy	Value	Units
SCF Done:	-1751.79380043	Eh

Energy	Value	Units
HF	-1751.7938004	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-4.3748	-2.2795	4.1000	6.4144

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-125.7956	-126.6172	-132.6831	-7.3075	-1.0849	-3.7547

JOB |

Energies

Energy	Value	Units
SCF Done:	-1751.80600473	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-3.9793	-2.0148	3.7273	5.8126

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-125.4370	-126.4011	-131.5540	-6.0833	-0.2467	-3.0071

Report data

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