GENERAL INFO

Title: 000006594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -835.292307852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4565 0.5201 -0.0001 0.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9856 -41.0222 -37.7158 -1.3005 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -835.292277072 Eh
Zero-point correction 0.018154 Eh
Thermal correction to Energy 0.024032 Eh
Thermal correction to Enthalpy 0.024976 Eh
Thermal correction to Gibbs Free Energy -0.012302 Eh
Sum of electronic and zero-point Energies -835.274123 Eh
Sum of electronic and thermal Energies -835.268245 Eh
Sum of electronic and thermal Enthalpies -835.267301 Eh
Sum of electronic and thermal Free Energies -835.304580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5572 -0.4100 0.0001 0.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8298 -41.5835 -37.7158 0.7944 0.0002 0.0000

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