GENERAL INFO

Title: 000280491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22N2O3
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: -1413.45964055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4966 -0.5317 1.6476 1.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3264 -195.2184 -169.4879 12.1106 -35.9467 -10.3476

JOB |

Energies

Energy Value Units
SCF Done: -1413.45963747 Eh
Zero-point correction 0.426080 Eh
Thermal correction to Energy 0.453101 Eh
Thermal correction to Enthalpy 0.454045 Eh
Thermal correction to Gibbs Free Energy 0.367309 Eh
Sum of electronic and zero-point Energies -1413.033557 Eh
Sum of electronic and thermal Energies -1413.006537 Eh
Sum of electronic and thermal Enthalpies -1413.005593 Eh
Sum of electronic and thermal Free Energies -1413.092328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5086 1.7273 0.0333 1.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7922 -166.3575 -198.8477 37.6984 -0.0447 -0.0352

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