GENERAL INFO

Title: 000280085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22N2O2
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: -1338.39451008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8715 1.7142 1.5500 2.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4803 -177.0347 -179.1154 -0.2353 5.1436 -16.0849

JOB |

Energies

Energy Value Units
SCF Done: -1338.39446139 Eh
Zero-point correction 0.423064 Eh
Thermal correction to Energy 0.449769 Eh
Thermal correction to Enthalpy 0.450713 Eh
Thermal correction to Gibbs Free Energy 0.363515 Eh
Sum of electronic and zero-point Energies -1337.971397 Eh
Sum of electronic and thermal Energies -1337.944693 Eh
Sum of electronic and thermal Enthalpies -1337.943748 Eh
Sum of electronic and thermal Free Energies -1338.030946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9084 -1.1350 -1.9970 2.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0392 -168.3612 -187.7926 0.4468 -4.7012 -12.2484

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