GENERAL INFO

Title: prod4-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H8F2N
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: -449.361957805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8479 0.0498 -0.4765 0.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6655 -38.0658 -42.4679 -0.1174 0.0832 -0.9026

JOB |

Energies

Energy Value Units
SCF Done: -449.361957805 Eh
Zero-point correction 0.129850 Eh
Thermal correction to Energy 0.139074 Eh
Thermal correction to Enthalpy 0.140018 Eh
Thermal correction to Gibbs Free Energy 0.093692 Eh
Sum of electronic and zero-point Energies -449.232108 Eh
Sum of electronic and thermal Energies -449.222884 Eh
Sum of electronic and thermal Enthalpies -449.221940 Eh
Sum of electronic and thermal Free Energies -449.268265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8479 0.0498 -0.4765 0.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6655 -38.0658 -42.4679 -0.1174 0.0832 -0.9026

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