GENERAL INFO

Title: 000076650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 6 F 2
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: -3073.47972724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0123 -1.0955 -0.0594 1.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8571 -103.5047 -102.3758 -0.0222 0.1117 -0.0668

JOB |

Energies

Energy Value Units
SCF Done: -3073.47973768 Eh
Zero-point correction 0.027669 Eh
Thermal correction to Energy 0.040268 Eh
Thermal correction to Enthalpy 0.041213 Eh
Thermal correction to Gibbs Free Energy -0.013088 Eh
Sum of electronic and zero-point Energies -3073.452069 Eh
Sum of electronic and thermal Energies -3073.439469 Eh
Sum of electronic and thermal Enthalpies -3073.438525 Eh
Sum of electronic and thermal Free Energies -3073.492826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -1.0970 0.0026 1.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8690 -103.8827 -102.3615 0.0106 0.0846 0.0087

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