GENERAL INFO

Title: 000081551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -1335.18518375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5551 -0.0138 -2.1847 2.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3978 -60.3651 -57.3071 0.0108 2.4645 0.0181

JOB |

Energies

Energy Value Units
SCF Done: -1335.18516869 Eh
Zero-point correction 0.058822 Eh
Thermal correction to Energy 0.067462 Eh
Thermal correction to Enthalpy 0.068406 Eh
Thermal correction to Gibbs Free Energy 0.024816 Eh
Sum of electronic and zero-point Energies -1335.126347 Eh
Sum of electronic and thermal Energies -1335.117706 Eh
Sum of electronic and thermal Enthalpies -1335.116762 Eh
Sum of electronic and thermal Free Energies -1335.160352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1285 -0.0004 2.4325 2.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8567 -60.3652 -56.1256 0.0031 1.1058 -0.0001

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