GENERAL INFO

Title: 000076679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48598
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: -1741.41112723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5855 2.6658 -2.4105 4.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0762 -88.8553 -90.9459 -1.4300 -10.5260 5.1658

JOB |

Energies

Energy Value Units
SCF Done: -1741.41104869 Eh
Zero-point correction 0.096040 Eh
Thermal correction to Energy 0.107466 Eh
Thermal correction to Enthalpy 0.108410 Eh
Thermal correction to Gibbs Free Energy 0.056193 Eh
Sum of electronic and zero-point Energies -1741.315008 Eh
Sum of electronic and thermal Energies -1741.303583 Eh
Sum of electronic and thermal Enthalpies -1741.302639 Eh
Sum of electronic and thermal Free Energies -1741.354855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8864 -3.4438 -2.6371 4.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1828 -88.5572 -92.9469 2.6623 7.7604 -9.7773

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