GENERAL INFO

Title: 000066500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 N 2 O 2
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: -1338.43458839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 4.4585 -0.1759 4.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1229 -187.3211 -186.9957 0.0041 -0.0018 3.8938

JOB |

Energies

Energy Value Units
SCF Done: -1338.43458371 Eh
Zero-point correction 0.422400 Eh
Thermal correction to Energy 0.449202 Eh
Thermal correction to Enthalpy 0.450146 Eh
Thermal correction to Gibbs Free Energy 0.361330 Eh
Sum of electronic and zero-point Energies -1338.012184 Eh
Sum of electronic and thermal Energies -1337.985382 Eh
Sum of electronic and thermal Enthalpies -1337.984437 Eh
Sum of electronic and thermal Free Energies -1338.073254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.4567 0.2146 4.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1231 -188.0937 -187.0765 0.0007 0.0003 4.0538

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