GENERAL INFO

Title: 000277414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5F6NO2
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: -996.795300238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5986 -0.7896 0.2162 6.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1794 -81.3594 -85.9405 -1.2093 2.9807 0.7867

JOB |

Energies

Energy Value Units
SCF Done: -996.795272442 Eh
Zero-point correction 0.111776 Eh
Thermal correction to Energy 0.126049 Eh
Thermal correction to Enthalpy 0.126993 Eh
Thermal correction to Gibbs Free Energy 0.068070 Eh
Sum of electronic and zero-point Energies -996.683497 Eh
Sum of electronic and thermal Energies -996.669224 Eh
Sum of electronic and thermal Enthalpies -996.668279 Eh
Sum of electronic and thermal Free Energies -996.727203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2152 -1.2086 -2.0312 6.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9795 -81.9152 -82.5645 0.6099 9.3703 1.8838

Report data Creative Commons License
This HTML file Creative Commons License