GENERAL INFO

Title: prod2-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H7F3N
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: -548.609755621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2550 -0.7204 6.9013 7.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5814 -46.8787 -22.0146 -0.5012 -5.5150 0.2998

JOB |

Energies

Energy Value Units
SCF Done: -548.609755621 Eh
Zero-point correction 0.121586 Eh
Thermal correction to Energy 0.131029 Eh
Thermal correction to Enthalpy 0.131973 Eh
Thermal correction to Gibbs Free Energy 0.085893 Eh
Sum of electronic and zero-point Energies -548.488170 Eh
Sum of electronic and thermal Energies -548.478727 Eh
Sum of electronic and thermal Enthalpies -548.477783 Eh
Sum of electronic and thermal Free Energies -548.523862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2550 -0.7204 6.9013 7.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5814 -46.8787 -22.0146 -0.5012 -5.5150 0.2998

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