GENERAL INFO

Title: 000034967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 6 N 4
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: -3440.02196539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2595 2.1300 -0.1023 5.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9048 -165.6850 -169.6627 -2.8782 -0.3967 -0.8449

JOB |

Energies

Energy Value Units
SCF Done: -3440.02199388 Eh
Zero-point correction 0.183258 Eh
Thermal correction to Energy 0.205558 Eh
Thermal correction to Enthalpy 0.206502 Eh
Thermal correction to Gibbs Free Energy 0.124617 Eh
Sum of electronic and zero-point Energies -3439.838736 Eh
Sum of electronic and thermal Energies -3439.816436 Eh
Sum of electronic and thermal Enthalpies -3439.815492 Eh
Sum of electronic and thermal Free Energies -3439.897377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9944 -2.6952 -0.0774 5.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2647 -163.2112 -169.8217 6.2598 0.5065 -0.4559

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