GENERAL INFO

Title: 000149024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1221.71324721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1534 -0.4954 -1.7680 3.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5489 -174.0356 -165.4943 6.7154 -7.5623 -6.4358

JOB |

Energies

Energy Value Units
SCF Done: -1221.71325510 Eh
Zero-point correction 0.445295 Eh
Thermal correction to Energy 0.469788 Eh
Thermal correction to Enthalpy 0.470732 Eh
Thermal correction to Gibbs Free Energy 0.389248 Eh
Sum of electronic and zero-point Energies -1221.267960 Eh
Sum of electronic and thermal Energies -1221.243467 Eh
Sum of electronic and thermal Enthalpies -1221.242523 Eh
Sum of electronic and thermal Free Energies -1221.324007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2460 0.4465 -1.6052 3.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6404 -174.1893 -164.3906 7.9618 7.1067 5.3847

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