GENERAL INFO

Title: 000012611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 F 1 N 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -646.774100311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0589 -6.0937 0.0021 6.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3508 -85.8422 -77.0829 0.2978 0.0893 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -646.774100027 Eh
Zero-point correction 0.199488 Eh
Thermal correction to Energy 0.211294 Eh
Thermal correction to Enthalpy 0.212238 Eh
Thermal correction to Gibbs Free Energy 0.161353 Eh
Sum of electronic and zero-point Energies -646.574612 Eh
Sum of electronic and thermal Energies -646.562806 Eh
Sum of electronic and thermal Enthalpies -646.561862 Eh
Sum of electronic and thermal Free Energies -646.612747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0108 -6.0940 -0.0018 6.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3477 -87.3455 -77.0828 0.0041 0.0968 -0.0080

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