GENERAL INFO

Title: 000209618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 3 O 2
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: -1241.36867820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7207 5.6550 -3.8629 7.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4364 -212.0541 -147.8998 -2.2983 -3.6652 13.8830

JOB |

Energies

Energy Value Units
SCF Done: -1241.36869751 Eh
Zero-point correction 0.414829 Eh
Thermal correction to Energy 0.439815 Eh
Thermal correction to Enthalpy 0.440759 Eh
Thermal correction to Gibbs Free Energy 0.358868 Eh
Sum of electronic and zero-point Energies -1240.953868 Eh
Sum of electronic and thermal Energies -1240.928883 Eh
Sum of electronic and thermal Enthalpies -1240.927939 Eh
Sum of electronic and thermal Free Energies -1241.009829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0851 3.1782 0.6662 7.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0544 -158.6032 -155.9131 -8.2809 22.8332 -4.2966

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