GENERAL INFO

Title: 000067903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 1 F 4
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: -974.965628551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0523 2.2362 -1.8257 3.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3776 -51.6120 -52.7264 -1.7609 3.1242 -1.6337

JOB |

Energies

Energy Value Units
SCF Done: -974.965665462 Eh
Zero-point correction 0.059839 Eh
Thermal correction to Energy 0.068290 Eh
Thermal correction to Enthalpy 0.069234 Eh
Thermal correction to Gibbs Free Energy 0.026282 Eh
Sum of electronic and zero-point Energies -974.905826 Eh
Sum of electronic and thermal Energies -974.897375 Eh
Sum of electronic and thermal Enthalpies -974.896431 Eh
Sum of electronic and thermal Free Energies -974.939383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4572 -2.3380 1.9406 3.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8481 -51.3627 -52.7765 2.0073 -2.9569 -2.3307

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