GENERAL INFO

Title: sm0-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H7F3NO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -622.795663193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4271 1.4779 -1.7121 8.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.0492 -42.5977 -46.9770 -8.6426 2.0165 0.3154

JOB |

Energies

Energy Value Units
SCF Done: -622.795663193 Eh
Zero-point correction 0.115812 Eh
Thermal correction to Energy 0.126383 Eh
Thermal correction to Enthalpy 0.127327 Eh
Thermal correction to Gibbs Free Energy 0.078754 Eh
Sum of electronic and zero-point Energies -622.679851 Eh
Sum of electronic and thermal Energies -622.669280 Eh
Sum of electronic and thermal Enthalpies -622.668336 Eh
Sum of electronic and thermal Free Energies -622.716909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4270 1.4779 -1.7121 8.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.0492 -42.5977 -46.9770 -8.6426 2.0165 0.3154

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