GENERAL INFO

Title: 000250393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O4
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: -876.214423306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1037 3.9691 1.0966 8.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7724 -97.4776 -108.7865 -17.1921 -4.3848 1.9060

JOB |

Energies

Energy Value Units
SCF Done: -876.214400406 Eh
Zero-point correction 0.269595 Eh
Thermal correction to Energy 0.288373 Eh
Thermal correction to Enthalpy 0.289317 Eh
Thermal correction to Gibbs Free Energy 0.220284 Eh
Sum of electronic and zero-point Energies -875.944805 Eh
Sum of electronic and thermal Energies -875.926027 Eh
Sum of electronic and thermal Enthalpies -875.925083 Eh
Sum of electronic and thermal Free Energies -875.994116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1179 4.0258 0.7407 8.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1392 -97.3127 -109.2606 -16.8475 -3.1215 0.6804

Report data Creative Commons License
This HTML file Creative Commons License