GENERAL INFO

Title: 000009968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 1 O 2
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: -519.438457959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3533 -3.1795 0.0002 3.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7144 -57.5221 -58.3880 0.9761 0.0007 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -519.438449761 Eh
Zero-point correction 0.104117 Eh
Thermal correction to Energy 0.112283 Eh
Thermal correction to Enthalpy 0.113227 Eh
Thermal correction to Gibbs Free Energy 0.070604 Eh
Sum of electronic and zero-point Energies -519.334333 Eh
Sum of electronic and thermal Energies -519.326167 Eh
Sum of electronic and thermal Enthalpies -519.325222 Eh
Sum of electronic and thermal Free Energies -519.367846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4445 3.1680 0.0002 3.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8067 -57.3396 -58.3880 1.2695 -0.0006 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License