GENERAL INFO

Title: 000007386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4464
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: -772.955971963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8370 4.4142 -0.0026 4.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5167 -67.7080 -74.1815 3.0730 0.0081 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -772.955973097 Eh
Zero-point correction 0.103171 Eh
Thermal correction to Energy 0.113166 Eh
Thermal correction to Enthalpy 0.114110 Eh
Thermal correction to Gibbs Free Energy 0.066787 Eh
Sum of electronic and zero-point Energies -772.852802 Eh
Sum of electronic and thermal Energies -772.842807 Eh
Sum of electronic and thermal Enthalpies -772.841863 Eh
Sum of electronic and thermal Free Energies -772.889186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7985 4.4213 -0.0008 4.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6093 -67.2873 -74.1815 3.6465 -0.0002 0.0022

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