GENERAL INFO

Title: 000295347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O2
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: -934.596567571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9790 -4.7698 -0.2621 4.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0733 -108.7640 -132.4523 13.0659 2.1526 2.3148

JOB |

Energies

Energy Value Units
SCF Done: -934.596556900 Eh
Zero-point correction 0.324139 Eh
Thermal correction to Energy 0.344868 Eh
Thermal correction to Enthalpy 0.345812 Eh
Thermal correction to Gibbs Free Energy 0.272232 Eh
Sum of electronic and zero-point Energies -934.272418 Eh
Sum of electronic and thermal Energies -934.251689 Eh
Sum of electronic and thermal Enthalpies -934.250745 Eh
Sum of electronic and thermal Free Energies -934.324324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8269 4.8054 0.0177 4.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4698 -109.6499 -132.6762 12.7965 -0.0566 -0.0650

Report data Creative Commons License
This HTML file Creative Commons License