GENERAL INFO

Title: 000250775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O2
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: -858.510287267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2430 3.1118 0.4713 3.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6881 -104.4723 -111.3371 -5.7102 -1.2189 0.0474

JOB |

Energies

Energy Value Units
SCF Done: -858.510306237 Eh
Zero-point correction 0.315129 Eh
Thermal correction to Energy 0.332435 Eh
Thermal correction to Enthalpy 0.333379 Eh
Thermal correction to Gibbs Free Energy 0.269897 Eh
Sum of electronic and zero-point Energies -858.195178 Eh
Sum of electronic and thermal Energies -858.177871 Eh
Sum of electronic and thermal Enthalpies -858.176927 Eh
Sum of electronic and thermal Free Energies -858.240409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4164 3.0306 0.5093 3.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4013 -103.3521 -111.3477 -4.7487 -1.3277 0.2096

Report data Creative Commons License
This HTML file Creative Commons License