GENERAL INFO

Title: 000238993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145054
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: -573.442699946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9230 -3.8894 -2.5498 4.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2742 -81.6383 -78.0349 -0.3415 -7.4545 2.6959

JOB |

Energies

Energy Value Units
SCF Done: -573.442729007 Eh
Zero-point correction 0.225477 Eh
Thermal correction to Energy 0.238741 Eh
Thermal correction to Enthalpy 0.239685 Eh
Thermal correction to Gibbs Free Energy 0.183167 Eh
Sum of electronic and zero-point Energies -573.217252 Eh
Sum of electronic and thermal Energies -573.203988 Eh
Sum of electronic and thermal Enthalpies -573.203044 Eh
Sum of electronic and thermal Free Energies -573.259562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0528 -4.2337 -1.8569 4.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6958 -80.9703 -78.9981 0.0368 -7.1036 2.8174

Report data Creative Commons License
This HTML file Creative Commons License