GENERAL INFO

Title: 000006931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 3 N 1 O 3
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: -848.087840928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9979 1.2780 0.0067 8.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0066 -85.4356 -79.5442 9.9003 0.0066 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -848.087858404 Eh
Zero-point correction 0.106619 Eh
Thermal correction to Energy 0.117667 Eh
Thermal correction to Enthalpy 0.118611 Eh
Thermal correction to Gibbs Free Energy 0.069670 Eh
Sum of electronic and zero-point Energies -847.981240 Eh
Sum of electronic and thermal Energies -847.970192 Eh
Sum of electronic and thermal Enthalpies -847.969247 Eh
Sum of electronic and thermal Free Energies -848.018188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0165 1.1556 0.0012 8.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8930 -85.6013 -79.5444 10.1804 -0.0029 0.0000

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