GENERAL INFO

Title: 000185854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 1 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: -875.796197164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1272 -4.9244 0.0018 4.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7357 -43.0726 -46.8640 -1.5082 -0.0552 -0.0174

JOB |

Energies

Energy Value Units
SCF Done: -875.796197641 Eh
Zero-point correction 0.069309 Eh
Thermal correction to Energy 0.076996 Eh
Thermal correction to Enthalpy 0.077940 Eh
Thermal correction to Gibbs Free Energy 0.035807 Eh
Sum of electronic and zero-point Energies -875.726889 Eh
Sum of electronic and thermal Energies -875.719202 Eh
Sum of electronic and thermal Enthalpies -875.718258 Eh
Sum of electronic and thermal Free Energies -875.760391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0934 4.9251 0.0009 4.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7778 -43.0848 -46.8636 3.2419 0.0038 0.0004

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