GENERAL INFO

Title: 000296695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19NO2
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: -1091.54300555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7635 -1.4866 0.4145 2.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5141 -134.5806 -154.9148 -2.2756 -2.5535 -3.9251

JOB |

Energies

Energy Value Units
SCF Done: -1091.54289435 Eh
Zero-point correction 0.353145 Eh
Thermal correction to Energy 0.375220 Eh
Thermal correction to Enthalpy 0.376164 Eh
Thermal correction to Gibbs Free Energy 0.298117 Eh
Sum of electronic and zero-point Energies -1091.189749 Eh
Sum of electronic and thermal Energies -1091.167675 Eh
Sum of electronic and thermal Enthalpies -1091.166731 Eh
Sum of electronic and thermal Free Energies -1091.244777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8998 1.3687 0.0853 2.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6952 -134.7374 -155.1307 1.2273 2.3347 3.5064

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