GENERAL INFO

Title: 000002134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 4 O 4
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: -1373.27844656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5340 -4.0454 1.4725 4.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7249 -157.0919 -179.5805 -28.6062 -23.7904 -5.6461

JOB |

Energies

Energy Value Units
SCF Done: -1373.27845088 Eh
Zero-point correction 0.473246 Eh
Thermal correction to Energy 0.503403 Eh
Thermal correction to Enthalpy 0.504347 Eh
Thermal correction to Gibbs Free Energy 0.407403 Eh
Sum of electronic and zero-point Energies -1372.805204 Eh
Sum of electronic and thermal Energies -1372.775048 Eh
Sum of electronic and thermal Enthalpies -1372.774104 Eh
Sum of electronic and thermal Free Energies -1372.871048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5302 -4.0433 -1.4795 4.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3919 -159.0745 -179.8537 28.4848 -23.7860 5.4942

Report data Creative Commons License
This HTML file Creative Commons License