GENERAL INFO

Title: 000180743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 3
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: -1686.07629792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6172 -2.3920 0.0000 2.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8184 -79.1711 -85.6858 -0.0432 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1686.07630706 Eh
Zero-point correction 0.078561 Eh
Thermal correction to Energy 0.088915 Eh
Thermal correction to Enthalpy 0.089859 Eh
Thermal correction to Gibbs Free Energy 0.041518 Eh
Sum of electronic and zero-point Energies -1685.997746 Eh
Sum of electronic and thermal Energies -1685.987392 Eh
Sum of electronic and thermal Enthalpies -1685.986448 Eh
Sum of electronic and thermal Free Energies -1686.034789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3655 -2.5448 0.0000 2.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7100 -77.1588 -85.6857 1.7671 0.0000 -0.0001

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