GENERAL INFO

Title: 000112101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 F 1 O 4
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: -631.646576301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3978 -1.6283 0.0002 1.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8866 -72.5055 -62.4182 -5.8662 -0.0021 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -631.646584055 Eh
Zero-point correction 0.103802 Eh
Thermal correction to Energy 0.114695 Eh
Thermal correction to Enthalpy 0.115640 Eh
Thermal correction to Gibbs Free Energy 0.065664 Eh
Sum of electronic and zero-point Energies -631.542782 Eh
Sum of electronic and thermal Energies -631.531889 Eh
Sum of electronic and thermal Enthalpies -631.530944 Eh
Sum of electronic and thermal Free Energies -631.580920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3741 -1.6339 0.0002 1.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7304 -72.5928 -62.4183 -5.4875 -0.0021 0.0022

Report data Creative Commons License
This HTML file Creative Commons License