GENERAL INFO

Title: 000019164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 6 N 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: -3384.70895077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7982 -0.0005 -0.7904 2.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5646 -167.0157 -157.9286 0.0033 -5.2057 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -3384.70898131 Eh
Zero-point correction 0.166734 Eh
Thermal correction to Energy 0.187430 Eh
Thermal correction to Enthalpy 0.188374 Eh
Thermal correction to Gibbs Free Energy 0.110570 Eh
Sum of electronic and zero-point Energies -3384.542247 Eh
Sum of electronic and thermal Energies -3384.521552 Eh
Sum of electronic and thermal Enthalpies -3384.520607 Eh
Sum of electronic and thermal Free Energies -3384.598411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8173 -0.0017 0.7188 2.9076

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1213 -167.0145 -157.5263 0.0022 4.4145 -0.0018

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