GENERAL INFO

Title: 000280030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21N3O2
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: -1240.27312417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0423 1.0054 -0.3592 4.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6218 -174.6962 -166.6577 24.3087 0.0516 -1.9156

JOB |

Energies

Energy Value Units
SCF Done: -1240.27308154 Eh
Zero-point correction 0.392044 Eh
Thermal correction to Energy 0.417343 Eh
Thermal correction to Enthalpy 0.418287 Eh
Thermal correction to Gibbs Free Energy 0.334356 Eh
Sum of electronic and zero-point Energies -1239.881038 Eh
Sum of electronic and thermal Energies -1239.855738 Eh
Sum of electronic and thermal Enthalpies -1239.854794 Eh
Sum of electronic and thermal Free Energies -1239.938726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0461 -1.0243 0.2411 4.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1215 -174.2818 -167.2934 -23.8623 -3.0351 -2.9095

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