GENERAL INFO

Title: 000208801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 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: -780.987931500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1728 1.5814 0.0681 5.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5754 -111.7287 -106.5393 -7.0254 0.5636 -0.9845

JOB |

Energies

Energy Value Units
SCF Done: -780.987901030 Eh
Zero-point correction 0.269118 Eh
Thermal correction to Energy 0.283111 Eh
Thermal correction to Enthalpy 0.284055 Eh
Thermal correction to Gibbs Free Energy 0.226257 Eh
Sum of electronic and zero-point Energies -780.718783 Eh
Sum of electronic and thermal Energies -780.704791 Eh
Sum of electronic and thermal Enthalpies -780.703846 Eh
Sum of electronic and thermal Free Energies -780.761644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1761 -1.5580 -0.2118 5.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9690 -111.6584 -106.4477 7.2652 -1.4382 -1.1038

Report data Creative Commons License
This HTML file Creative Commons License