GENERAL INFO

Title: 000136506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -912.600060760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6401 -2.2547 -0.0018 2.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7866 -49.0341 -51.8792 -0.2403 -0.0008 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -912.600050894 Eh
Zero-point correction 0.052184 Eh
Thermal correction to Energy 0.059539 Eh
Thermal correction to Enthalpy 0.060483 Eh
Thermal correction to Gibbs Free Energy 0.019483 Eh
Sum of electronic and zero-point Energies -912.547867 Eh
Sum of electronic and thermal Energies -912.540512 Eh
Sum of electronic and thermal Enthalpies -912.539568 Eh
Sum of electronic and thermal Free Energies -912.580568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8336 -2.1005 -0.0005 2.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8216 -49.2472 -51.8791 -0.1353 -0.0003 0.0014

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