GENERAL INFO

Title: 000136478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 1 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: -873.316487272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3643 0.0006 -0.0005 3.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7353 -45.5798 -45.5790 -0.0006 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -873.316494894 Eh
Zero-point correction 0.022808 Eh
Thermal correction to Energy 0.029633 Eh
Thermal correction to Enthalpy 0.030577 Eh
Thermal correction to Gibbs Free Energy -0.009478 Eh
Sum of electronic and zero-point Energies -873.293687 Eh
Sum of electronic and thermal Energies -873.286862 Eh
Sum of electronic and thermal Enthalpies -873.285918 Eh
Sum of electronic and thermal Free Energies -873.325972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3643 -0.0007 0.0000 3.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2921 -45.5799 -45.5789 0.0010 -0.0004 0.0000

Report data Creative Commons License
This HTML file Creative Commons License