GENERAL INFO

Title: 000024653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 2 F 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: -1136.86378002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7191 -0.0003 0.7961 2.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5769 -49.9478 -49.7892 0.0001 -1.6588 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1136.86378391 Eh
Zero-point correction 0.075452 Eh
Thermal correction to Energy 0.082604 Eh
Thermal correction to Enthalpy 0.083548 Eh
Thermal correction to Gibbs Free Energy 0.043563 Eh
Sum of electronic and zero-point Energies -1136.788332 Eh
Sum of electronic and thermal Energies -1136.781180 Eh
Sum of electronic and thermal Enthalpies -1136.780236 Eh
Sum of electronic and thermal Free Energies -1136.820221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8098 -0.0002 0.3618 2.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0728 -49.9481 -50.1483 -0.0002 2.1828 -0.0002

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