GENERAL INFO

Title: 000243144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O2
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: -876.972740976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1327 0.9972 1.1371 2.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7947 -119.0832 -118.6562 -0.5995 3.4253 0.4924

JOB |

Energies

Energy Value Units
SCF Done: -876.972741340 Eh
Zero-point correction 0.266624 Eh
Thermal correction to Energy 0.282770 Eh
Thermal correction to Enthalpy 0.283714 Eh
Thermal correction to Gibbs Free Energy 0.221327 Eh
Sum of electronic and zero-point Energies -876.706118 Eh
Sum of electronic and thermal Energies -876.689971 Eh
Sum of electronic and thermal Enthalpies -876.689027 Eh
Sum of electronic and thermal Free Energies -876.751414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1186 1.0208 1.1425 2.6145

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7533 -119.0383 -118.9050 -0.4489 3.0742 0.4682

Report data Creative Commons License
This HTML file Creative Commons License