GENERAL INFO

Title: 000198129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 4 O 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1220.64010028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0793 1.1115 -1.5165 2.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8863 -158.0422 -157.5791 8.5749 9.2473 -0.2600

JOB |

Energies

Energy Value Units
SCF Done: -1220.64006694 Eh
Zero-point correction 0.421318 Eh
Thermal correction to Energy 0.447376 Eh
Thermal correction to Enthalpy 0.448320 Eh
Thermal correction to Gibbs Free Energy 0.359742 Eh
Sum of electronic and zero-point Energies -1220.218749 Eh
Sum of electronic and thermal Energies -1220.192691 Eh
Sum of electronic and thermal Enthalpies -1220.191747 Eh
Sum of electronic and thermal Free Energies -1220.280325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9404 0.5428 1.8765 2.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4648 -161.3245 -158.9917 -4.8548 3.5618 2.4050

Report data Creative Commons License
This HTML file Creative Commons License