GENERAL INFO

Title: 000010002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -1335.19232657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6732 -1.5895 -0.1560 1.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5995 -59.7084 -57.6889 -0.3888 0.8765 0.3707

JOB |

Energies

Energy Value Units
SCF Done: -1335.19234143 Eh
Zero-point correction 0.060218 Eh
Thermal correction to Energy 0.068728 Eh
Thermal correction to Enthalpy 0.069672 Eh
Thermal correction to Gibbs Free Energy 0.024791 Eh
Sum of electronic and zero-point Energies -1335.132123 Eh
Sum of electronic and thermal Energies -1335.123613 Eh
Sum of electronic and thermal Enthalpies -1335.122669 Eh
Sum of electronic and thermal Free Energies -1335.167551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7290 -1.5611 -0.1901 1.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2123 -59.6219 -57.6768 -0.0163 0.9662 0.3856

Report data Creative Commons License
This HTML file Creative Commons License