GENERAL INFO

Title: 000266342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7F3N2O
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: -792.439563337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7120 -3.9579 0.1071 6.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9849 -71.9579 -83.4819 0.6727 -0.3429 -3.7662

JOB |

Energies

Energy Value Units
SCF Done: -792.439559523 Eh
Zero-point correction 0.144726 Eh
Thermal correction to Energy 0.157459 Eh
Thermal correction to Enthalpy 0.158404 Eh
Thermal correction to Gibbs Free Energy 0.104152 Eh
Sum of electronic and zero-point Energies -792.294834 Eh
Sum of electronic and thermal Energies -792.282100 Eh
Sum of electronic and thermal Enthalpies -792.281156 Eh
Sum of electronic and thermal Free Energies -792.335408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6266 4.0539 -0.2014 6.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4120 -72.6568 -83.2558 -0.9042 0.3288 -4.1090

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