GENERAL INFO

Title: 000013514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -1571.00648191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2180 -2.2787 0.0491 2.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5943 -63.6178 -60.6550 5.1060 0.1884 -0.3125

JOB |

Energies

Energy Value Units
SCF Done: -1571.00651515 Eh
Zero-point correction 0.054096 Eh
Thermal correction to Energy 0.062558 Eh
Thermal correction to Enthalpy 0.063502 Eh
Thermal correction to Gibbs Free Energy 0.019488 Eh
Sum of electronic and zero-point Energies -1570.952420 Eh
Sum of electronic and thermal Energies -1570.943957 Eh
Sum of electronic and thermal Enthalpies -1570.943013 Eh
Sum of electronic and thermal Free Energies -1570.987027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9502 -1.6934 -0.0805 2.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2952 -67.4151 -60.6330 -2.9247 -0.0916 0.1981

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