GENERAL INFO

Title: 000290054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23NO2
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: -1132.04841804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3179 -0.2021 -3.8344 4.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3397 -144.5754 -158.9465 3.7171 -0.1816 -1.0424

JOB |

Energies

Energy Value Units
SCF Done: -1132.04841696 Eh
Zero-point correction 0.403850 Eh
Thermal correction to Energy 0.427855 Eh
Thermal correction to Enthalpy 0.428799 Eh
Thermal correction to Gibbs Free Energy 0.349300 Eh
Sum of electronic and zero-point Energies -1131.644567 Eh
Sum of electronic and thermal Energies -1131.620562 Eh
Sum of electronic and thermal Enthalpies -1131.619618 Eh
Sum of electronic and thermal Free Energies -1131.699117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7710 -0.6225 3.5996 4.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2985 -147.1058 -157.6736 2.3471 -2.9541 3.6832

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