GENERAL INFO

Title: 000277134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O3
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: -879.567316517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7935 1.6849 -1.1331 4.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5546 -116.9107 -109.8500 13.8032 0.1867 -2.6391

JOB |

Energies

Energy Value Units
SCF Done: -879.567288026 Eh
Zero-point correction 0.322730 Eh
Thermal correction to Energy 0.342795 Eh
Thermal correction to Enthalpy 0.343739 Eh
Thermal correction to Gibbs Free Energy 0.269858 Eh
Sum of electronic and zero-point Energies -879.244558 Eh
Sum of electronic and thermal Energies -879.224493 Eh
Sum of electronic and thermal Enthalpies -879.223549 Eh
Sum of electronic and thermal Free Energies -879.297430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8073 -0.4061 1.9638 4.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8009 -117.1126 -109.8554 -9.4239 8.7292 3.2917

Report data Creative Commons License
This HTML file Creative Commons License