GENERAL INFO

Title: 000002707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Cl 3 O 2
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: -1608.09727653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0244 -0.1454 0.5363 2.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1949 -64.6799 -58.7020 -2.5576 0.0636 -3.7403

JOB |

Energies

Energy Value Units
SCF Done: -1608.09727147 Eh
Zero-point correction 0.053626 Eh
Thermal correction to Energy 0.061974 Eh
Thermal correction to Enthalpy 0.062918 Eh
Thermal correction to Gibbs Free Energy 0.019845 Eh
Sum of electronic and zero-point Energies -1608.043645 Eh
Sum of electronic and thermal Energies -1608.035298 Eh
Sum of electronic and thermal Enthalpies -1608.034354 Eh
Sum of electronic and thermal Free Energies -1608.077427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8937 0.2392 -0.8729 2.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9817 -64.2377 -58.7969 2.1671 -0.4498 -4.3667

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