GENERAL INFO

Title: prod0-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H3F3N
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: -469.969583696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2840 -0.0021 9.0594 9.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7642 -35.3000 -8.8190 0.0051 -3.1351 -0.0139

JOB |

Energies

Energy Value Units
SCF Done: -469.969583696 Eh
Zero-point correction 0.062713 Eh
Thermal correction to Energy 0.069441 Eh
Thermal correction to Enthalpy 0.070385 Eh
Thermal correction to Gibbs Free Energy 0.031394 Eh
Sum of electronic and zero-point Energies -469.906871 Eh
Sum of electronic and thermal Energies -469.900142 Eh
Sum of electronic and thermal Enthalpies -469.899198 Eh
Sum of electronic and thermal Free Energies -469.938190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2840 -0.0021 9.0594 9.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7642 -35.3000 -8.8190 0.0051 -3.1351 -0.0139

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