/GeomOpt_OLYP_SMDbenzene_def2TZVPP P16

GENERAL INFO

Title:	/GeomOpt_OLYP_SMDbenzene_def2TZVPP P16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/314921
Program:	Gaussian 16 ES64L-G16RevC.01
Author:	Foscato, Marco
Formula:	CH2Cl2F3PRu
Calculation type:	Geometry optimization Minimum
Method(s):	RHF ROLYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Polarizable Continuum Model (PCM)


Model:	PCM
Atomic radii	SMD-Coulomb.
Solvent	Benzene
	Eps= 2.270600
	Eps(inf)= 2.253301

JOB |

Energies

Energy	Value	Units
SCF Done:	-1690.54528435	Eh

Energy	Value	Units
HF	-1690.5452843	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-2.9042	-3.8286	1.5378	5.0455

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-92.4989	-84.9814	-84.0155	12.9373	-4.0779	-5.4211

JOB |

Energies

Energy	Value	Units
SCF Done:	-1695.03176162	Eh

Energy	Value	Units
HF	-1695.0317616	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.6527	-2.2202	1.1052	2.9803

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-86.0734	-81.6146	-80.5172	7.7483	-2.3421	-3.1952

JOB |

Energies

Energy	Value	Units
SCF Done:	-1695.94812187	Eh

Energy	Value	Units
HF	-1695.9481219	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.7176	-2.3105	1.4949	3.2439

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-86.7851	-82.1077	-81.0597	8.1655	-2.4168	-3.3450

JOB |

Energies

Energy	Value	Units
SCF Done:	-1695.98699984	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.4337	-2.3347	-0.0160	2.7398

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-87.5495	-80.1963	-77.6475	7.4168	-1.6261	-2.5333

Report data

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