GENERAL INFO

Title: 000138934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 3 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: -1794.55721609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8364 -0.1370 1.8044 1.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3143 -71.0920 -69.8492 -0.0372 0.1924 -0.0874

JOB |

Energies

Energy Value Units
SCF Done: -1794.55718066 Eh
Zero-point correction 0.049845 Eh
Thermal correction to Energy 0.059594 Eh
Thermal correction to Enthalpy 0.060539 Eh
Thermal correction to Gibbs Free Energy 0.012060 Eh
Sum of electronic and zero-point Energies -1794.507335 Eh
Sum of electronic and thermal Energies -1794.497586 Eh
Sum of electronic and thermal Enthalpies -1794.496642 Eh
Sum of electronic and thermal Free Energies -1794.545121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8927 0.0119 1.7824 1.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1007 -71.0977 -69.6307 0.0113 -0.2877 0.0203

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