GENERAL INFO

Title: 000211468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O3
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: -880.704902325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9650 2.2982 -0.1921 3.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7434 -107.9272 -122.9808 -6.6356 9.7013 -2.6463

JOB |

Energies

Energy Value Units
SCF Done: -880.704865391 Eh
Zero-point correction 0.345328 Eh
Thermal correction to Energy 0.364877 Eh
Thermal correction to Enthalpy 0.365821 Eh
Thermal correction to Gibbs Free Energy 0.295990 Eh
Sum of electronic and zero-point Energies -880.359537 Eh
Sum of electronic and thermal Energies -880.339988 Eh
Sum of electronic and thermal Enthalpies -880.339044 Eh
Sum of electronic and thermal Free Energies -880.408875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8571 -2.4142 0.3487 3.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3524 -108.0111 -122.5776 4.7155 -10.0260 -4.1805

Report data Creative Commons License
This HTML file Creative Commons License