GENERAL INFO

Title: 000027666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 3 N 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: -1626.06284720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7908 1.2460 0.0000 2.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1228 -71.8268 -72.6573 2.2775 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1626.06284682 Eh
Zero-point correction 0.057745 Eh
Thermal correction to Energy 0.065827 Eh
Thermal correction to Enthalpy 0.066771 Eh
Thermal correction to Gibbs Free Energy 0.023266 Eh
Sum of electronic and zero-point Energies -1626.005102 Eh
Sum of electronic and thermal Energies -1625.997020 Eh
Sum of electronic and thermal Enthalpies -1625.996076 Eh
Sum of electronic and thermal Free Energies -1626.039581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7984 1.2350 0.0000 2.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6285 -72.2130 -72.6573 -2.3795 0.0002 -0.0001

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