GENERAL INFO

Title: 000092756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 3 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: -1656.12728096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2422 0.4193 -1.9967 2.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5633 -61.3439 -58.5827 1.2840 -0.4271 0.2819

JOB |

Energies

Energy Value Units
SCF Done: -1656.12729064 Eh
Zero-point correction 0.030087 Eh
Thermal correction to Energy 0.037739 Eh
Thermal correction to Enthalpy 0.038683 Eh
Thermal correction to Gibbs Free Energy -0.003643 Eh
Sum of electronic and zero-point Energies -1656.097203 Eh
Sum of electronic and thermal Energies -1656.089551 Eh
Sum of electronic and thermal Enthalpies -1656.088607 Eh
Sum of electronic and thermal Free Energies -1656.130934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2390 0.6011 -1.9499 2.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8927 -62.2903 -58.8281 1.2315 -0.2116 0.4486

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