GENERAL INFO

Title: 000267424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O2
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: -875.670148109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6424 -0.6265 1.8811 2.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5623 -125.6840 -111.0267 -3.0445 3.4042 -5.3813

JOB |

Energies

Energy Value Units
SCF Done: -875.670132674 Eh
Zero-point correction 0.238221 Eh
Thermal correction to Energy 0.254384 Eh
Thermal correction to Enthalpy 0.255328 Eh
Thermal correction to Gibbs Free Energy 0.191681 Eh
Sum of electronic and zero-point Energies -875.431911 Eh
Sum of electronic and thermal Energies -875.415749 Eh
Sum of electronic and thermal Enthalpies -875.414805 Eh
Sum of electronic and thermal Free Energies -875.478452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6564 -0.1030 1.9681 2.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2653 -127.4931 -109.5892 -0.3773 -3.8687 -0.5015

Report data Creative Commons License
This HTML file Creative Commons License