GENERAL INFO

Title: 000066153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Cl 3 O 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: -1572.21134873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7735 1.3422 0.4103 2.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7726 -64.0908 -61.6564 -2.3376 -2.6932 -3.1581

JOB |

Energies

Energy Value Units
SCF Done: -1572.21136078 Eh
Zero-point correction 0.077547 Eh
Thermal correction to Energy 0.086255 Eh
Thermal correction to Enthalpy 0.087199 Eh
Thermal correction to Gibbs Free Energy 0.043497 Eh
Sum of electronic and zero-point Energies -1572.133814 Eh
Sum of electronic and thermal Energies -1572.125106 Eh
Sum of electronic and thermal Enthalpies -1572.124162 Eh
Sum of electronic and thermal Free Energies -1572.167864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9187 1.1794 0.2090 2.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0000 -64.6907 -61.9372 -2.2017 -2.3128 -3.5753

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