GENERAL INFO

Title: 000257193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O
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: -725.668578422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5446 -0.7627 -0.2484 3.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4925 -101.8151 -90.4211 9.3104 0.0479 0.5144

JOB |

Energies

Energy Value Units
SCF Done: -725.668521673 Eh
Zero-point correction 0.248804 Eh
Thermal correction to Energy 0.263687 Eh
Thermal correction to Enthalpy 0.264631 Eh
Thermal correction to Gibbs Free Energy 0.205763 Eh
Sum of electronic and zero-point Energies -725.419718 Eh
Sum of electronic and thermal Energies -725.404835 Eh
Sum of electronic and thermal Enthalpies -725.403891 Eh
Sum of electronic and thermal Free Energies -725.462759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5059 -0.5791 -0.7624 3.6343

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3668 -100.8146 -90.5102 9.2315 0.6948 -1.3544

Report data Creative Commons License
This HTML file Creative Commons License