GENERAL INFO

Title: 000136225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -913.844223325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9610 -3.2982 -1.4414 3.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2362 -47.9884 -54.1011 1.0635 4.4251 -0.6819

JOB |

Energies

Energy Value Units
SCF Done: -913.844218753 Eh
Zero-point correction 0.074006 Eh
Thermal correction to Energy 0.082348 Eh
Thermal correction to Enthalpy 0.083292 Eh
Thermal correction to Gibbs Free Energy 0.039211 Eh
Sum of electronic and zero-point Energies -913.770213 Eh
Sum of electronic and thermal Energies -913.761871 Eh
Sum of electronic and thermal Enthalpies -913.760927 Eh
Sum of electronic and thermal Free Energies -913.805008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4857 3.4657 1.2778 3.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4916 -47.8694 -51.9546 -0.1153 -3.0073 -0.4804

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