GENERAL INFO

Title: prod5-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H6F4N
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: -647.805237612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3582 3.0082 -2.9268 4.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0764 -46.6383 -43.5867 0.6832 0.2369 2.6377

JOB |

Energies

Energy Value Units
SCF Done: -647.805237612 Eh
Zero-point correction 0.113782 Eh
Thermal correction to Energy 0.124103 Eh
Thermal correction to Enthalpy 0.125047 Eh
Thermal correction to Gibbs Free Energy 0.075032 Eh
Sum of electronic and zero-point Energies -647.691455 Eh
Sum of electronic and thermal Energies -647.681135 Eh
Sum of electronic and thermal Enthalpies -647.680191 Eh
Sum of electronic and thermal Free Energies -647.730205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3582 3.0082 -2.9268 4.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0764 -46.6383 -43.5867 0.6832 0.2369 2.6377

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