GENERAL INFO

Title: 000009635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -1755.28733487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0435 -0.0012 -0.0012 1.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8590 -64.3828 -64.3841 0.0008 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1755.28731938 Eh
Zero-point correction 0.021263 Eh
Thermal correction to Energy 0.029694 Eh
Thermal correction to Enthalpy 0.030639 Eh
Thermal correction to Gibbs Free Energy -0.013245 Eh
Sum of electronic and zero-point Energies -1755.266057 Eh
Sum of electronic and thermal Energies -1755.257625 Eh
Sum of electronic and thermal Enthalpies -1755.256681 Eh
Sum of electronic and thermal Free Energies -1755.300564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0436 -0.0004 0.0008 1.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6120 -64.3842 -64.3827 0.0015 -0.0011 0.0000

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