GENERAL INFO

Title: 000218479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O4
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: -1069.99755744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3969 0.8044 0.3255 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5815 -136.0209 -137.6614 19.1062 -4.1799 7.9236

JOB |

Energies

Energy Value Units
SCF Done: -1069.99755409 Eh
Zero-point correction 0.365812 Eh
Thermal correction to Energy 0.388744 Eh
Thermal correction to Enthalpy 0.389688 Eh
Thermal correction to Gibbs Free Energy 0.312745 Eh
Sum of electronic and zero-point Energies -1069.631742 Eh
Sum of electronic and thermal Energies -1069.608810 Eh
Sum of electronic and thermal Enthalpies -1069.607866 Eh
Sum of electronic and thermal Free Energies -1069.684809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4036 -0.8020 -0.2783 2.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2768 -135.2277 -138.4769 -19.1906 4.6048 7.7422

Report data Creative Commons License
This HTML file Creative Commons License