GENERAL INFO

Title: 000034974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -3554.19484308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0692 0.8819 -0.0170 6.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6023 -181.9835 -187.8815 -2.4936 -0.9172 1.0283

JOB |

Energies

Energy Value Units
SCF Done: -3554.19480648 Eh
Zero-point correction 0.202565 Eh
Thermal correction to Energy 0.225621 Eh
Thermal correction to Enthalpy 0.226566 Eh
Thermal correction to Gibbs Free Energy 0.144873 Eh
Sum of electronic and zero-point Energies -3553.992241 Eh
Sum of electronic and thermal Energies -3553.969185 Eh
Sum of electronic and thermal Enthalpies -3553.968241 Eh
Sum of electronic and thermal Free Energies -3554.049933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0727 -0.8460 -0.1466 6.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8429 -181.7807 -188.0333 -3.7243 0.6382 -0.4851

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