GENERAL INFO

Title: 000015586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -1097.61097276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 1.9729 1.7215 2.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6167 -41.2998 -43.7790 0.0016 0.0010 1.7360

JOB |

Energies

Energy Value Units
SCF Done: -1097.61096012 Eh
Zero-point correction 0.047417 Eh
Thermal correction to Energy 0.053185 Eh
Thermal correction to Enthalpy 0.054130 Eh
Thermal correction to Gibbs Free Energy 0.017482 Eh
Sum of electronic and zero-point Energies -1097.563543 Eh
Sum of electronic and thermal Energies -1097.557775 Eh
Sum of electronic and thermal Enthalpies -1097.556831 Eh
Sum of electronic and thermal Free Energies -1097.593478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.7964 -1.9050 2.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6166 -40.7253 -43.6404 0.0001 0.0000 -2.3342

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