GENERAL INFO

Title: 000106233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 16 Cl 4 N 4 O 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: -3472.40843500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4814 0.6714 0.8784 4.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.6995 -245.6664 -264.3296 23.5668 2.9479 -4.6669

JOB |

Energies

Energy Value Units
SCF Done: -3472.40839759 Eh
Zero-point correction 0.385080 Eh
Thermal correction to Energy 0.420414 Eh
Thermal correction to Enthalpy 0.421358 Eh
Thermal correction to Gibbs Free Energy 0.311990 Eh
Sum of electronic and zero-point Energies -3472.023318 Eh
Sum of electronic and thermal Energies -3471.987984 Eh
Sum of electronic and thermal Enthalpies -3471.987039 Eh
Sum of electronic and thermal Free Energies -3472.096408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3974 -0.8144 1.1399 4.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.1665 -246.9526 -262.6994 21.1569 1.0724 8.4834

Report data Creative Commons License
This HTML file Creative Commons License