GENERAL INFO

Title: 000289790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O
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: -801.734500667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7126 3.6593 0.5040 4.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6366 -102.4893 -110.9987 2.5641 7.7946 -2.4100

JOB |

Energies

Energy Value Units
SCF Done: -801.734535232 Eh
Zero-point correction 0.259608 Eh
Thermal correction to Energy 0.275142 Eh
Thermal correction to Enthalpy 0.276086 Eh
Thermal correction to Gibbs Free Energy 0.215345 Eh
Sum of electronic and zero-point Energies -801.474927 Eh
Sum of electronic and thermal Energies -801.459393 Eh
Sum of electronic and thermal Enthalpies -801.458449 Eh
Sum of electronic and thermal Free Energies -801.519191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5105 -3.7737 -0.6794 4.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0230 -101.7558 -111.1734 -2.0310 -8.0463 -1.4416

Report data Creative Commons License
This HTML file Creative Commons License