GENERAL INFO

Title: 000238294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7F7O
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: -1043.99547294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6804 0.7482 -0.3756 3.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5788 -91.6286 -86.6569 -1.1452 -1.1460 0.5741

JOB |

Energies

Energy Value Units
SCF Done: -1043.99541889 Eh
Zero-point correction 0.136034 Eh
Thermal correction to Energy 0.152247 Eh
Thermal correction to Enthalpy 0.153191 Eh
Thermal correction to Gibbs Free Energy 0.089900 Eh
Sum of electronic and zero-point Energies -1043.859385 Eh
Sum of electronic and thermal Energies -1043.843172 Eh
Sum of electronic and thermal Enthalpies -1043.842227 Eh
Sum of electronic and thermal Free Energies -1043.905519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5911 0.0769 1.1597 3.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7081 -89.1175 -88.9557 1.0942 1.4917 -2.4372

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