GENERAL INFO

Title: 000149592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1222.90030342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2992 0.2005 1.2436 3.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0094 -170.7335 -169.5210 -15.1474 -1.2504 5.9651

JOB |

Energies

Energy Value Units
SCF Done: -1222.90038278 Eh
Zero-point correction 0.464509 Eh
Thermal correction to Energy 0.491490 Eh
Thermal correction to Enthalpy 0.492435 Eh
Thermal correction to Gibbs Free Energy 0.403886 Eh
Sum of electronic and zero-point Energies -1222.435874 Eh
Sum of electronic and thermal Energies -1222.408892 Eh
Sum of electronic and thermal Enthalpies -1222.407948 Eh
Sum of electronic and thermal Free Energies -1222.496496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3222 -0.3737 1.1384 3.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0528 -169.2004 -169.0178 -15.8999 0.9235 -5.2571

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