GENERAL INFO

Title: 000009664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 1 F 2
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: -736.150555193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3234 1.4130 0.0001 1.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8776 -32.8915 -34.2481 0.4749 0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -736.150563823 Eh
Zero-point correction 0.026394 Eh
Thermal correction to Energy 0.031367 Eh
Thermal correction to Enthalpy 0.032312 Eh
Thermal correction to Gibbs Free Energy -0.002611 Eh
Sum of electronic and zero-point Energies -736.124170 Eh
Sum of electronic and thermal Energies -736.119196 Eh
Sum of electronic and thermal Enthalpies -736.118252 Eh
Sum of electronic and thermal Free Energies -736.153175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3601 -1.4041 0.0001 1.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1279 -32.8483 -34.2481 0.0458 -0.0003 -0.0001

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