GENERAL INFO

Title: 000085328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 3 O 2
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: -929.763331315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3738 -0.0252 -0.1804 1.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7282 -129.7021 -117.7378 -0.4989 2.1380 5.2668

JOB |

Energies

Energy Value Units
SCF Done: -929.763360538 Eh
Zero-point correction 0.233255 Eh
Thermal correction to Energy 0.250127 Eh
Thermal correction to Enthalpy 0.251071 Eh
Thermal correction to Gibbs Free Energy 0.186295 Eh
Sum of electronic and zero-point Energies -929.530106 Eh
Sum of electronic and thermal Energies -929.513234 Eh
Sum of electronic and thermal Enthalpies -929.512290 Eh
Sum of electronic and thermal Free Energies -929.577065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3745 0.1604 0.0736 1.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7918 -122.4403 -125.0057 2.1941 -0.1585 7.8488

Report data Creative Commons License
This HTML file Creative Commons License