GENERAL INFO

Title: 000238393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7ClF2O
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: -891.036470476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6245 -1.0952 -0.6892 2.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3206 -56.8749 -52.5803 1.0419 1.3249 -3.4244

JOB |

Energies

Energy Value Units
SCF Done: -891.036453230 Eh
Zero-point correction 0.108476 Eh
Thermal correction to Energy 0.117852 Eh
Thermal correction to Enthalpy 0.118796 Eh
Thermal correction to Gibbs Free Energy 0.073740 Eh
Sum of electronic and zero-point Energies -890.927978 Eh
Sum of electronic and thermal Energies -890.918601 Eh
Sum of electronic and thermal Enthalpies -890.917657 Eh
Sum of electronic and thermal Free Energies -890.962713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4153 -1.4486 0.7938 2.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5293 -55.8861 -53.9017 -0.3870 2.4624 3.7173

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