/hat_mechanism/bistrifluoromethylbenzene F_minus_thermo

GENERAL INFO

Title:	/hat_mechanism/bistrifluoromethylbenzene F_minus_thermo
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/327818
Program:	Gaussian 16 ES64L-G16RevC.01
Author:	Skjelstad, Bastian Bjerkem
Formula:	F
Calculation type:	Single point Minimum
Method(s):	UwB97XD - Grimme-D2
Temperature	298.150 K
Pressure	1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

-1 1

Full point group


Full point group	OH	NOp	48

Polarizable Continuum Model (PCM)


Model:	C-PCM
Atomic radii	UFF
Solvent	Acetonitrile
	Eps= 35.688000
	Eps(inf)= 1.806874

JOB |

Energies

Energy	Value	Units
SCF Done:	-99.8056687622	Eh
Zero-point correction	0.000000	Eh
Thermal correction to Energy	0.001416	Eh
Thermal correction to Enthalpy	0.002360	Eh
Thermal correction to Gibbs Free Energy	-0.014159	Eh
Sum of electronic and zero-point Energies	-99.805669	Eh
Sum of electronic and thermal Energies	-99.804252	Eh
Sum of electronic and thermal Enthalpies	-99.803308	Eh
Sum of electronic and thermal Free Energies	-99.819827	Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-5.8202	-5.8202	-5.8202	0.0000	0.0000	-0.0000

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