GENERAL INFO

Title: 000287022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5F7O3
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: -1155.05494057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1481 -0.6700 -2.0855 3.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1430 -91.8523 -96.9530 0.5982 -6.9579 -0.1090

JOB |

Energies

Energy Value Units
SCF Done: -1155.05499607 Eh
Zero-point correction 0.117732 Eh
Thermal correction to Energy 0.134148 Eh
Thermal correction to Enthalpy 0.135092 Eh
Thermal correction to Gibbs Free Energy 0.071963 Eh
Sum of electronic and zero-point Energies -1154.937264 Eh
Sum of electronic and thermal Energies -1154.920848 Eh
Sum of electronic and thermal Enthalpies -1154.919904 Eh
Sum of electronic and thermal Free Energies -1154.983033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1929 -0.2284 2.1334 3.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7228 -91.9284 -97.1073 -2.0639 -6.5719 -0.7139

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