GENERAL INFO

Title: 000271701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H19NO2
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: -1129.67826126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2152 0.9149 -0.6872 2.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3120 -140.9443 -147.4835 4.3850 -6.1443 2.9849

JOB |

Energies

Energy Value Units
SCF Done: -1129.67827963 Eh
Zero-point correction 0.360110 Eh
Thermal correction to Energy 0.382836 Eh
Thermal correction to Enthalpy 0.383780 Eh
Thermal correction to Gibbs Free Energy 0.302686 Eh
Sum of electronic and zero-point Energies -1129.318170 Eh
Sum of electronic and thermal Energies -1129.295444 Eh
Sum of electronic and thermal Enthalpies -1129.294500 Eh
Sum of electronic and thermal Free Energies -1129.375593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2203 0.8868 0.7073 2.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3126 -140.8900 -147.5623 -4.4968 -6.0848 -2.8772

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