GENERAL INFO

Title: 000154985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 N 2 O 1
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: -1263.13730482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0434 1.5315 0.7223 1.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1439 -164.9722 -190.0475 -1.6383 -0.6054 12.0943

JOB |

Energies

Energy Value Units
SCF Done: -1263.13729212 Eh
Zero-point correction 0.416214 Eh
Thermal correction to Energy 0.442275 Eh
Thermal correction to Enthalpy 0.443219 Eh
Thermal correction to Gibbs Free Energy 0.354614 Eh
Sum of electronic and zero-point Energies -1262.721078 Eh
Sum of electronic and thermal Energies -1262.695018 Eh
Sum of electronic and thermal Enthalpies -1262.694073 Eh
Sum of electronic and thermal Free Energies -1262.782678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0462 -1.6907 0.0575 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1629 -159.9358 -194.9079 -1.7657 0.0401 0.6776

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