GENERAL INFO

Title: 000297278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O
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: -573.448055413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6888 3.1023 -3.0766 4.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1529 -75.9897 -79.5944 -3.6088 7.2842 5.7068

JOB |

Energies

Energy Value Units
SCF Done: -573.448021014 Eh
Zero-point correction 0.224638 Eh
Thermal correction to Energy 0.237204 Eh
Thermal correction to Enthalpy 0.238148 Eh
Thermal correction to Gibbs Free Energy 0.184522 Eh
Sum of electronic and zero-point Energies -573.223383 Eh
Sum of electronic and thermal Energies -573.210817 Eh
Sum of electronic and thermal Enthalpies -573.209873 Eh
Sum of electronic and thermal Free Energies -573.263500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4942 -0.1116 4.3941 4.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8927 -72.1911 -83.2136 -2.4161 -7.6060 -1.4572

Report data Creative Commons License
This HTML file Creative Commons License