GENERAL INFO

Title: 000009631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 2 F 3
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: -1295.91384262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1445 0.9429 -1.8403 2.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8299 -54.3306 -50.7505 0.0734 -0.8768 -0.1734

JOB |

Energies

Energy Value Units
SCF Done: -1295.91384328 Eh
Zero-point correction 0.031505 Eh
Thermal correction to Energy 0.038766 Eh
Thermal correction to Enthalpy 0.039710 Eh
Thermal correction to Gibbs Free Energy -0.001434 Eh
Sum of electronic and zero-point Energies -1295.882338 Eh
Sum of electronic and thermal Energies -1295.875077 Eh
Sum of electronic and thermal Enthalpies -1295.874133 Eh
Sum of electronic and thermal Free Energies -1295.915277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0248 -1.0496 -1.7873 2.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9338 -54.9362 -50.7693 0.0588 0.5141 -0.1825

Report data Creative Commons License
This HTML file Creative Commons License