GENERAL INFO

Title: 000006392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -797.290186405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6911 -0.0004 -0.0006 0.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5232 -34.4505 -34.4506 -0.0002 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -797.290186985 Eh
Zero-point correction 0.012990 Eh
Thermal correction to Energy 0.017676 Eh
Thermal correction to Enthalpy 0.018621 Eh
Thermal correction to Gibbs Free Energy -0.015575 Eh
Sum of electronic and zero-point Energies -797.277197 Eh
Sum of electronic and thermal Energies -797.272511 Eh
Sum of electronic and thermal Enthalpies -797.271566 Eh
Sum of electronic and thermal Free Energies -797.305762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6912 0.0006 -0.0002 0.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9184 -34.4506 -34.4505 -0.0006 0.0000 0.0000

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