GENERAL INFO

Title: 000250973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H3F5N2O
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: -799.215877247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0028 -0.8934 -1.9276 3.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0779 -58.5418 -61.4256 -1.4936 1.6907 4.3964

JOB |

Energies

Energy Value Units
SCF Done: -799.215915291 Eh
Zero-point correction 0.075038 Eh
Thermal correction to Energy 0.086260 Eh
Thermal correction to Enthalpy 0.087204 Eh
Thermal correction to Gibbs Free Energy 0.037017 Eh
Sum of electronic and zero-point Energies -799.140877 Eh
Sum of electronic and thermal Energies -799.129656 Eh
Sum of electronic and thermal Enthalpies -799.128711 Eh
Sum of electronic and thermal Free Energies -799.178899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1027 1.1599 -1.5995 3.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7013 -56.9390 -63.1991 -0.9619 -1.6713 -3.5379

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