GENERAL INFO

Title: 000009815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Cl 1 F 6
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: -1211.31390961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4867 -0.3528 -0.0089 0.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1520 -64.9061 -68.7728 -1.1013 0.0373 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -1211.31391190 Eh
Zero-point correction 0.048560 Eh
Thermal correction to Energy 0.058519 Eh
Thermal correction to Enthalpy 0.059463 Eh
Thermal correction to Gibbs Free Energy 0.011290 Eh
Sum of electronic and zero-point Energies -1211.265352 Eh
Sum of electronic and thermal Energies -1211.255393 Eh
Sum of electronic and thermal Enthalpies -1211.254449 Eh
Sum of electronic and thermal Free Energies -1211.302621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4772 -0.3653 -0.0099 0.6011

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1054 -64.8456 -68.7728 -1.3456 0.0179 0.0099

Report data Creative Commons License
This HTML file Creative Commons License