GENERAL INFO

Title: prod6-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H7F3NO
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: -623.778936534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0244 -1.1156 5.0862 5.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0855 -52.1298 -22.6868 -0.2815 -10.5426 -0.0961

JOB |

Energies

Energy Value Units
SCF Done: -623.778936534 Eh
Zero-point correction 0.125721 Eh
Thermal correction to Energy 0.136508 Eh
Thermal correction to Enthalpy 0.137453 Eh
Thermal correction to Gibbs Free Energy 0.087060 Eh
Sum of electronic and zero-point Energies -623.653216 Eh
Sum of electronic and thermal Energies -623.642428 Eh
Sum of electronic and thermal Enthalpies -623.641484 Eh
Sum of electronic and thermal Free Energies -623.691877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0244 -1.1156 5.0862 5.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0855 -52.1298 -22.6868 -0.2815 -10.5426 -0.0961

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