GENERAL INFO

Title: 000009441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 5 F 1
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: -2627.93005901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.5785 0.0001 0.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9298 -104.9952 -101.0999 0.0004 -0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2627.93005900 Eh
Zero-point correction 0.042554 Eh
Thermal correction to Energy 0.054234 Eh
Thermal correction to Enthalpy 0.055178 Eh
Thermal correction to Gibbs Free Energy 0.002974 Eh
Sum of electronic and zero-point Energies -2627.887505 Eh
Sum of electronic and thermal Energies -2627.875825 Eh
Sum of electronic and thermal Enthalpies -2627.874881 Eh
Sum of electronic and thermal Free Energies -2627.927085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5785 0.0001 0.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9297 -105.2093 -101.0999 -0.0002 0.0006 0.0001

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