GENERAL INFO

Title: 000057905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 4 O 2
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: -1261.03639654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0243 5.5102 1.4291 5.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1564 -184.8840 -168.0356 -8.8307 2.8590 1.4284

JOB |

Energies

Energy Value Units
SCF Done: -1261.03627178 Eh
Zero-point correction 0.469585 Eh
Thermal correction to Energy 0.497195 Eh
Thermal correction to Enthalpy 0.498139 Eh
Thermal correction to Gibbs Free Energy 0.410541 Eh
Sum of electronic and zero-point Energies -1260.566686 Eh
Sum of electronic and thermal Energies -1260.539077 Eh
Sum of electronic and thermal Enthalpies -1260.538133 Eh
Sum of electronic and thermal Free Energies -1260.625730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7132 -5.5211 1.5711 5.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4586 -184.9419 -168.2482 -5.5188 0.2373 -2.0139

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