GENERAL INFO

Title: 000279226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O4
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: -1030.84051007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9191 4.2733 -2.7756 6.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6397 -106.6102 -134.6298 -6.2432 -4.0824 -5.7289

JOB |

Energies

Energy Value Units
SCF Done: -1030.84048232 Eh
Zero-point correction 0.340204 Eh
Thermal correction to Energy 0.361862 Eh
Thermal correction to Enthalpy 0.362807 Eh
Thermal correction to Gibbs Free Energy 0.286082 Eh
Sum of electronic and zero-point Energies -1030.500278 Eh
Sum of electronic and thermal Energies -1030.478620 Eh
Sum of electronic and thermal Enthalpies -1030.477676 Eh
Sum of electronic and thermal Free Energies -1030.554400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8146 -4.6034 -2.3630 6.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8279 -107.2017 -135.5893 -8.4257 3.7629 3.7697

Report data Creative Commons License
This HTML file Creative Commons License