GENERAL INFO

Title: 000013132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 2 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: -1295.91124590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6047 0.0226 -2.2306 2.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9646 -53.8174 -50.5805 0.0084 -1.0722 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1295.91126943 Eh
Zero-point correction 0.031511 Eh
Thermal correction to Energy 0.038844 Eh
Thermal correction to Enthalpy 0.039788 Eh
Thermal correction to Gibbs Free Energy -0.001453 Eh
Sum of electronic and zero-point Energies -1295.879758 Eh
Sum of electronic and thermal Energies -1295.872426 Eh
Sum of electronic and thermal Enthalpies -1295.871481 Eh
Sum of electronic and thermal Free Energies -1295.912722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8108 0.0013 -2.1643 2.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6475 -53.8172 -50.7429 -0.0072 -1.4020 0.0096

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