GENERAL INFO

Title: 000272364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171368
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: -1129.65999916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8519 -0.2650 -1.3717 5.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0504 -138.3776 -152.1855 2.1132 11.2672 1.7743

JOB |

Energies

Energy Value Units
SCF Done: -1129.65999935 Eh
Zero-point correction 0.360720 Eh
Thermal correction to Energy 0.382803 Eh
Thermal correction to Enthalpy 0.383747 Eh
Thermal correction to Gibbs Free Energy 0.306651 Eh
Sum of electronic and zero-point Energies -1129.299279 Eh
Sum of electronic and thermal Energies -1129.277196 Eh
Sum of electronic and thermal Enthalpies -1129.276252 Eh
Sum of electronic and thermal Free Energies -1129.353349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8889 -0.5344 -1.1398 5.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3980 -138.0353 -153.2592 2.1128 11.2033 1.4347

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