GENERAL INFO

Title: 000246229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21N3O5
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: -1465.62161761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9005 0.2237 -0.9113 5.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6219 -167.0187 -180.8484 -14.0238 -12.9623 5.3211

JOB |

Energies

Energy Value Units
SCF Done: -1465.62155649 Eh
Zero-point correction 0.403046 Eh
Thermal correction to Energy 0.431162 Eh
Thermal correction to Enthalpy 0.432106 Eh
Thermal correction to Gibbs Free Energy 0.337971 Eh
Sum of electronic and zero-point Energies -1465.218510 Eh
Sum of electronic and thermal Energies -1465.190394 Eh
Sum of electronic and thermal Enthalpies -1465.189450 Eh
Sum of electronic and thermal Free Energies -1465.283585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8146 1.2987 0.4483 5.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0986 -171.3154 -182.3831 7.8711 -10.2054 -3.0051

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