GENERAL INFO

Title: 000299771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32N4O
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: -1150.23139695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5558 -0.5655 -0.7293 1.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1436 -158.8105 -165.8903 0.5332 18.8919 -5.6113

JOB |

Energies

Energy Value Units
SCF Done: -1150.23141352 Eh
Zero-point correction 0.506094 Eh
Thermal correction to Energy 0.532321 Eh
Thermal correction to Enthalpy 0.533265 Eh
Thermal correction to Gibbs Free Energy 0.449135 Eh
Sum of electronic and zero-point Energies -1149.725320 Eh
Sum of electronic and thermal Energies -1149.699092 Eh
Sum of electronic and thermal Enthalpies -1149.698148 Eh
Sum of electronic and thermal Free Energies -1149.782278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5353 0.5220 0.7769 1.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0469 -157.8235 -166.6295 2.5789 -18.3637 -5.5827

Report data Creative Commons License
This HTML file Creative Commons License