GENERAL INFO

Title: 000137560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 2 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: -1348.97541224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4474 -0.0003 0.0001 1.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8761 -66.1384 -69.9513 -0.0025 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1348.97541224 Eh
Zero-point correction 0.062833 Eh
Thermal correction to Energy 0.071589 Eh
Thermal correction to Enthalpy 0.072534 Eh
Thermal correction to Gibbs Free Energy 0.028008 Eh
Sum of electronic and zero-point Energies -1348.912580 Eh
Sum of electronic and thermal Energies -1348.903823 Eh
Sum of electronic and thermal Enthalpies -1348.902879 Eh
Sum of electronic and thermal Free Energies -1348.947404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.4474 0.0001 1.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1384 -76.1111 -69.9513 0.0002 -0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License