GENERAL INFO

Title: 000271960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23N3O2
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: -1241.38631483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1908 2.3751 -2.0240 6.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2446 -150.3959 -167.5812 0.9126 3.0423 -16.9897

JOB |

Energies

Energy Value Units
SCF Done: -1241.38631066 Eh
Zero-point correction 0.413759 Eh
Thermal correction to Energy 0.439882 Eh
Thermal correction to Enthalpy 0.440826 Eh
Thermal correction to Gibbs Free Energy 0.351811 Eh
Sum of electronic and zero-point Energies -1240.972552 Eh
Sum of electronic and thermal Energies -1240.946428 Eh
Sum of electronic and thermal Enthalpies -1240.945484 Eh
Sum of electronic and thermal Free Energies -1241.034499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7867 -3.7101 -0.0845 6.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3808 -139.6368 -178.3944 2.4394 -1.8241 0.7525

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