/GeomOpt_OLYP_SMDbenzene 9

GENERAL INFO

Title:	/GeomOpt_OLYP_SMDbenzene 9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/314918
Program:	Gaussian 16 ES64L-G16RevC.01
Author:	Foscato, Marco
Formula:	C30H44Cl2N2Ru
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:	-1377.90579202	Eh

Energy	Value	Units
HF	-1377.905792	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.8137	5.2982	-0.5763	8.6504

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-210.0736	-209.3149	-257.8538	13.4109	8.0144	5.6401

JOB |

Energies

Energy	Value	Units
SCF Done:	-1387.46147640	Eh

Energy	Value	Units
HF	-1387.4614764	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.8367	7.7561	-0.4003	10.3469

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-201.3721	-209.2034	-243.9511	14.3452	5.9098	4.1783

JOB |

Energies

Energy	Value	Units
SCF Done:	-1402.39358131	Eh

Energy	Value	Units
HF	-1402.3935813	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.0727	6.3509	-0.2198	8.1311

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-215.1341	-224.3684	-251.0070	12.0503	4.2947	2.6313

JOB |

Energies

Energy	Value	Units
SCF Done:	-1402.40552097	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-6.0447	6.0002	-1.2945	8.6149

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-217.2238	-226.0871	-248.2310	13.6473	3.2911	3.8042

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