GENERAL INFO

Title: 000260943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O
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: -610.282450676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7109 -2.1230 -0.7974 3.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7301 -86.2279 -85.1304 -0.6647 0.0911 -7.6010

JOB |

Energies

Energy Value Units
SCF Done: -610.282448242 Eh
Zero-point correction 0.205918 Eh
Thermal correction to Energy 0.218862 Eh
Thermal correction to Enthalpy 0.219806 Eh
Thermal correction to Gibbs Free Energy 0.166300 Eh
Sum of electronic and zero-point Energies -610.076530 Eh
Sum of electronic and thermal Energies -610.063587 Eh
Sum of electronic and thermal Enthalpies -610.062642 Eh
Sum of electronic and thermal Free Energies -610.116149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7049 2.1373 -0.7794 3.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2036 -86.6056 -84.8799 -0.4338 0.0142 7.5546

Report data Creative Commons License
This HTML file Creative Commons License