GENERAL INFO

Title: 000116900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -1741.41435055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3945 -0.0002 -2.9011 3.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8134 -87.5588 -92.4347 -0.0026 -10.5491 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1741.41436237 Eh
Zero-point correction 0.095887 Eh
Thermal correction to Energy 0.107376 Eh
Thermal correction to Enthalpy 0.108320 Eh
Thermal correction to Gibbs Free Energy 0.055911 Eh
Sum of electronic and zero-point Energies -1741.318476 Eh
Sum of electronic and thermal Energies -1741.306986 Eh
Sum of electronic and thermal Enthalpies -1741.306042 Eh
Sum of electronic and thermal Free Energies -1741.358451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1426 0.0006 -3.0922 3.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0484 -87.5585 -94.6202 -0.0023 11.9927 -0.0006

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