GENERAL INFO

Title: 000087912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56841
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: -974.954455385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.6561 -4.0758 4.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7533 -52.1021 -47.5432 -0.0008 -0.0006 -3.1890

JOB |

Energies

Energy Value Units
SCF Done: -974.954437486 Eh
Zero-point correction 0.061887 Eh
Thermal correction to Energy 0.070152 Eh
Thermal correction to Enthalpy 0.071096 Eh
Thermal correction to Gibbs Free Energy 0.027254 Eh
Sum of electronic and zero-point Energies -974.892551 Eh
Sum of electronic and thermal Energies -974.884285 Eh
Sum of electronic and thermal Enthalpies -974.883341 Eh
Sum of electronic and thermal Free Energies -974.927184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.2294 -3.4746 4.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7536 -48.1293 -50.2686 -0.0001 0.0007 4.6581

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