GENERAL INFO

Title: 000028697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 3 N 1 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: -1814.32131640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1605 -1.9305 0.0008 3.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8893 -83.8570 -87.9818 2.2033 0.0030 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1814.32131775 Eh
Zero-point correction 0.070732 Eh
Thermal correction to Energy 0.080682 Eh
Thermal correction to Enthalpy 0.081626 Eh
Thermal correction to Gibbs Free Energy 0.033761 Eh
Sum of electronic and zero-point Energies -1814.250586 Eh
Sum of electronic and thermal Energies -1814.240636 Eh
Sum of electronic and thermal Enthalpies -1814.239692 Eh
Sum of electronic and thermal Free Energies -1814.287557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2033 -1.8589 -0.0008 3.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3904 -82.8114 -87.9818 -2.8661 0.0036 -0.0030

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