GENERAL INFO

Title: 000296332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2
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: -686.656415831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0322 0.3272 -2.5706 2.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9923 -88.6742 -87.4836 11.7180 8.0533 -5.0352

JOB |

Energies

Energy Value Units
SCF Done: -686.656394263 Eh
Zero-point correction 0.232326 Eh
Thermal correction to Energy 0.246950 Eh
Thermal correction to Enthalpy 0.247895 Eh
Thermal correction to Gibbs Free Energy 0.187828 Eh
Sum of electronic and zero-point Energies -686.424068 Eh
Sum of electronic and thermal Energies -686.409444 Eh
Sum of electronic and thermal Enthalpies -686.408500 Eh
Sum of electronic and thermal Free Energies -686.468566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3598 1.3075 2.0547 2.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4649 -99.0793 -83.8725 -2.4750 1.1955 3.5994

Report data Creative Commons License
This HTML file Creative Commons License