GENERAL INFO

Title: sm5-2beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H9F3NO
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: -624.967033708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4843 1.5055 0.8385 10.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3345 -45.0692 -50.8287 11.6833 -3.5975 -1.3184

JOB |

Energies

Energy Value Units
SCF Done: -624.967033708 Eh
Zero-point correction 0.148264 Eh
Thermal correction to Energy 0.159433 Eh
Thermal correction to Enthalpy 0.160377 Eh
Thermal correction to Gibbs Free Energy 0.110711 Eh
Sum of electronic and zero-point Energies -624.818769 Eh
Sum of electronic and thermal Energies -624.807600 Eh
Sum of electronic and thermal Enthalpies -624.806656 Eh
Sum of electronic and thermal Free Energies -624.856323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4843 1.5055 0.8385 10.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3345 -45.0692 -50.8287 11.6833 -3.5975 -1.3184

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