GENERAL INFO

Title: 000289993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H20N2O
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: -1261.99809566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1741 -1.7851 -0.2556 2.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4667 -171.5321 -169.3605 5.0790 -7.6578 8.8495

JOB |

Energies

Energy Value Units
SCF Done: -1261.99806375 Eh
Zero-point correction 0.395565 Eh
Thermal correction to Energy 0.420187 Eh
Thermal correction to Enthalpy 0.421131 Eh
Thermal correction to Gibbs Free Energy 0.338905 Eh
Sum of electronic and zero-point Energies -1261.602499 Eh
Sum of electronic and thermal Energies -1261.577877 Eh
Sum of electronic and thermal Enthalpies -1261.576933 Eh
Sum of electronic and thermal Free Energies -1261.659159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8285 2.0756 0.5715 2.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1394 -170.1197 -171.3808 -5.9834 7.0466 8.3416

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