GENERAL INFO

Title: 000164603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Cl 2 F 1 O 1
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: -1172.73954152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4892 -0.0246 2.0343 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4958 -46.0776 -49.3300 -2.9074 1.8938 0.1482

JOB |

Energies

Energy Value Units
SCF Done: -1172.73957972 Eh
Zero-point correction 0.051567 Eh
Thermal correction to Energy 0.058444 Eh
Thermal correction to Enthalpy 0.059388 Eh
Thermal correction to Gibbs Free Energy 0.019911 Eh
Sum of electronic and zero-point Energies -1172.688013 Eh
Sum of electronic and thermal Energies -1172.681136 Eh
Sum of electronic and thermal Enthalpies -1172.680192 Eh
Sum of electronic and thermal Free Energies -1172.719669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3021 -0.0480 -2.0700 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3532 -48.3666 -49.3873 4.2588 -1.9782 0.8181

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