GENERAL INFO

Title: 000009795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 3 N 1 O 2
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: -772.941752107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8216 3.4874 0.0059 6.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2327 -77.4075 -74.2127 -2.7971 -0.0023 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -772.941757432 Eh
Zero-point correction 0.103123 Eh
Thermal correction to Energy 0.112962 Eh
Thermal correction to Enthalpy 0.113906 Eh
Thermal correction to Gibbs Free Energy 0.067552 Eh
Sum of electronic and zero-point Energies -772.838635 Eh
Sum of electronic and thermal Energies -772.828796 Eh
Sum of electronic and thermal Enthalpies -772.827852 Eh
Sum of electronic and thermal Free Energies -772.874205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0620 -5.4362 0.0007 6.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6895 -73.8079 -74.2135 -5.8854 0.0007 0.0044

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