GENERAL INFO

Title: 000215082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O2
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: -819.244384281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3806 -3.1814 -1.3518 3.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6883 -106.9510 -105.2024 -5.9701 0.3991 -3.0749

JOB |

Energies

Energy Value Units
SCF Done: -819.244456595 Eh
Zero-point correction 0.284770 Eh
Thermal correction to Energy 0.302217 Eh
Thermal correction to Enthalpy 0.303162 Eh
Thermal correction to Gibbs Free Energy 0.239123 Eh
Sum of electronic and zero-point Energies -818.959687 Eh
Sum of electronic and thermal Energies -818.942239 Eh
Sum of electronic and thermal Enthalpies -818.941295 Eh
Sum of electronic and thermal Free Energies -819.005334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2019 -3.0714 1.7245 3.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7957 -106.2538 -105.8343 6.2669 -0.0943 2.9260

Report data Creative Commons License
This HTML file Creative Commons License