GENERAL INFO

Title: 000067938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 3 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: -1793.31775804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9244 -0.4537 -0.0001 1.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1132 -68.6694 -71.1489 0.3084 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1793.31774507 Eh
Zero-point correction 0.026678 Eh
Thermal correction to Energy 0.036053 Eh
Thermal correction to Enthalpy 0.036997 Eh
Thermal correction to Gibbs Free Energy -0.009972 Eh
Sum of electronic and zero-point Energies -1793.291068 Eh
Sum of electronic and thermal Energies -1793.281693 Eh
Sum of electronic and thermal Enthalpies -1793.280748 Eh
Sum of electronic and thermal Free Energies -1793.327717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9021 0.5398 0.0000 1.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4719 -68.7976 -71.1488 0.7828 -0.0001 0.0000

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