GENERAL INFO

Title: 000294120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6F6O3
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: -1170.04878825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0176 2.0067 -0.7723 8.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7239 -103.7625 -104.6807 -1.3923 2.6741 -1.3815

JOB |

Energies

Energy Value Units
SCF Done: -1170.04880436 Eh
Zero-point correction 0.143356 Eh
Thermal correction to Energy 0.159925 Eh
Thermal correction to Enthalpy 0.160869 Eh
Thermal correction to Gibbs Free Energy 0.097382 Eh
Sum of electronic and zero-point Energies -1169.905448 Eh
Sum of electronic and thermal Energies -1169.888880 Eh
Sum of electronic and thermal Enthalpies -1169.887935 Eh
Sum of electronic and thermal Free Energies -1169.951423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9750 -1.4721 -1.7716 8.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1520 -105.2478 -103.1957 -0.5777 -3.1566 1.0600

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