GENERAL INFO

Title: 000189672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 2 F 8
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: -1870.19733279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.2206 -0.0002 0.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5203 -93.8848 -87.6287 -0.0010 -1.1838 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1870.19730801 Eh
Zero-point correction 0.044680 Eh
Thermal correction to Energy 0.058660 Eh
Thermal correction to Enthalpy 0.059604 Eh
Thermal correction to Gibbs Free Energy 0.003387 Eh
Sum of electronic and zero-point Energies -1870.152628 Eh
Sum of electronic and thermal Energies -1870.138648 Eh
Sum of electronic and thermal Enthalpies -1870.137704 Eh
Sum of electronic and thermal Free Energies -1870.193921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.2201 0.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4663 -88.6821 -93.9340 -2.7479 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License