GENERAL INFO

Title: 000142114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 2 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: -657.826391238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4631 -1.4457 1.9409 4.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9861 -61.2706 -74.3536 4.2976 3.9996 0.7980

JOB |

Energies

Energy Value Units
SCF Done: -657.826390969 Eh
Zero-point correction 0.121618 Eh
Thermal correction to Energy 0.131983 Eh
Thermal correction to Enthalpy 0.132927 Eh
Thermal correction to Gibbs Free Energy 0.084231 Eh
Sum of electronic and zero-point Energies -657.704773 Eh
Sum of electronic and thermal Energies -657.694408 Eh
Sum of electronic and thermal Enthalpies -657.693463 Eh
Sum of electronic and thermal Free Energies -657.742160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4356 -1.4263 -2.0030 4.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2198 -61.1924 -74.1972 -4.2887 4.0716 -0.6036

Report data Creative Commons License
This HTML file Creative Commons License