GENERAL INFO

Title: sm5-1bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H9F3NO2
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: -662.114415100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7018 -1.0286 0.2787 10.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0945 -44.1889 -49.6800 9.5778 -3.4796 -4.0147

JOB |

Energies

Energy Value Units
SCF Done: -662.114415100 Eh
Zero-point correction 0.144095 Eh
Thermal correction to Energy 0.156443 Eh
Thermal correction to Enthalpy 0.157387 Eh
Thermal correction to Gibbs Free Energy 0.104357 Eh
Sum of electronic and zero-point Energies -661.970321 Eh
Sum of electronic and thermal Energies -661.957972 Eh
Sum of electronic and thermal Enthalpies -661.957028 Eh
Sum of electronic and thermal Free Energies -662.010058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7018 -1.0286 0.2787 10.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0945 -44.1889 -49.6800 9.5778 -3.4796 -4.0147

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