GENERAL INFO

Title: 000032447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -3498.89925058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4661 0.3101 -0.0460 5.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6936 -179.1354 -181.2207 -0.9235 -0.1941 0.0637

JOB |

Energies

Energy Value Units
SCF Done: -3498.89918128 Eh
Zero-point correction 0.185077 Eh
Thermal correction to Energy 0.205206 Eh
Thermal correction to Enthalpy 0.206150 Eh
Thermal correction to Gibbs Free Energy 0.134482 Eh
Sum of electronic and zero-point Energies -3498.714104 Eh
Sum of electronic and thermal Energies -3498.693975 Eh
Sum of electronic and thermal Enthalpies -3498.693031 Eh
Sum of electronic and thermal Free Energies -3498.764699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4513 -0.5100 -0.0484 5.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9366 -178.9399 -181.2094 -2.5410 0.1167 0.1653

Report data Creative Commons License
This HTML file Creative Commons License