GENERAL INFO

Title: 000212856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O
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: -609.089493978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4771 0.3216 -0.4781 4.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0801 -77.9491 -81.6082 -2.5589 3.3137 -8.5751

JOB |

Energies

Energy Value Units
SCF Done: -609.089491714 Eh
Zero-point correction 0.185913 Eh
Thermal correction to Energy 0.197681 Eh
Thermal correction to Enthalpy 0.198625 Eh
Thermal correction to Gibbs Free Energy 0.147068 Eh
Sum of electronic and zero-point Energies -608.903579 Eh
Sum of electronic and thermal Energies -608.891811 Eh
Sum of electronic and thermal Enthalpies -608.890866 Eh
Sum of electronic and thermal Free Energies -608.942424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5072 -0.2474 0.0120 4.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3970 -71.4810 -88.5644 2.3255 -0.0018 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License