GENERAL INFO

Title: 000009847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 F 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: -355.286436505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4062 -31.4179 -34.7173 -9.6494 -0.0010 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -355.286430532 Eh
Zero-point correction 0.091525 Eh
Thermal correction to Energy 0.098178 Eh
Thermal correction to Enthalpy 0.099122 Eh
Thermal correction to Gibbs Free Energy 0.060563 Eh
Sum of electronic and zero-point Energies -355.194906 Eh
Sum of electronic and thermal Energies -355.188253 Eh
Sum of electronic and thermal Enthalpies -355.187309 Eh
Sum of electronic and thermal Free Energies -355.225867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5237 -31.3005 -34.7173 -9.5938 -0.0010 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License