GENERAL INFO

Title: 000149616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 O 1
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: -898.750305987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2331 -2.0476 -0.8558 2.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5035 -102.2081 -132.9527 -4.5067 4.6279 2.5071

JOB |

Energies

Energy Value Units
SCF Done: -898.750317986 Eh
Zero-point correction 0.269276 Eh
Thermal correction to Energy 0.285193 Eh
Thermal correction to Enthalpy 0.286137 Eh
Thermal correction to Gibbs Free Energy 0.226760 Eh
Sum of electronic and zero-point Energies -898.481042 Eh
Sum of electronic and thermal Energies -898.465125 Eh
Sum of electronic and thermal Enthalpies -898.464181 Eh
Sum of electronic and thermal Free Energies -898.523558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1650 -2.0766 0.8808 2.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7196 -102.1003 -132.8927 4.0270 4.6104 -2.7081

Report data Creative Commons License
This HTML file Creative Commons License