GENERAL INFO

Title: 000281553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O2
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: -838.900358351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5551 -1.4509 0.0005 2.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9712 -99.6596 -117.0437 -28.0112 0.0096 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -838.900357275 Eh
Zero-point correction 0.258946 Eh
Thermal correction to Energy 0.275524 Eh
Thermal correction to Enthalpy 0.276468 Eh
Thermal correction to Gibbs Free Energy 0.214522 Eh
Sum of electronic and zero-point Energies -838.641411 Eh
Sum of electronic and thermal Energies -838.624834 Eh
Sum of electronic and thermal Enthalpies -838.623889 Eh
Sum of electronic and thermal Free Energies -838.685835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5837 1.3994 0.0001 2.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0891 -100.5970 -117.0438 -27.5326 -0.0001 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License