GENERAL INFO

Title: 000053689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 4 O 1
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: -1146.64450763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2094 3.2017 -1.9503 4.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1438 -146.1613 -161.6746 -2.7292 -3.8787 4.1403

JOB |

Energies

Energy Value Units
SCF Done: -1146.64446283 Eh
Zero-point correction 0.439968 Eh
Thermal correction to Energy 0.465029 Eh
Thermal correction to Enthalpy 0.465973 Eh
Thermal correction to Gibbs Free Energy 0.383615 Eh
Sum of electronic and zero-point Energies -1146.204495 Eh
Sum of electronic and thermal Energies -1146.179434 Eh
Sum of electronic and thermal Enthalpies -1146.178490 Eh
Sum of electronic and thermal Free Energies -1146.260848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7992 -3.8801 1.8011 4.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3320 -147.7067 -161.7000 -0.1412 4.4660 2.9416

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