GENERAL INFO

Title: 000285870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15N3O2
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: -1046.28404505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7167 -0.1281 -0.0325 3.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8119 -135.2185 -136.8454 22.2996 -1.6344 -3.3336

JOB |

Energies

Energy Value Units
SCF Done: -1046.28397217 Eh
Zero-point correction 0.296711 Eh
Thermal correction to Energy 0.316505 Eh
Thermal correction to Enthalpy 0.317449 Eh
Thermal correction to Gibbs Free Energy 0.245478 Eh
Sum of electronic and zero-point Energies -1045.987261 Eh
Sum of electronic and thermal Energies -1045.967467 Eh
Sum of electronic and thermal Enthalpies -1045.966523 Eh
Sum of electronic and thermal Free Energies -1046.038494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6767 -0.5599 -0.0147 3.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0942 -129.4586 -137.8624 18.3308 2.4138 -2.8843

Report data Creative Commons License
This HTML file Creative Commons License