GENERAL INFO

Title: 000295343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N3O
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: -937.971163430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9321 -4.1069 -0.4550 5.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0025 -118.2760 -139.7917 10.9272 1.3040 3.2482

JOB |

Energies

Energy Value Units
SCF Done: -937.971172409 Eh
Zero-point correction 0.375847 Eh
Thermal correction to Energy 0.398081 Eh
Thermal correction to Enthalpy 0.399025 Eh
Thermal correction to Gibbs Free Energy 0.322256 Eh
Sum of electronic and zero-point Energies -937.595325 Eh
Sum of electronic and thermal Energies -937.573091 Eh
Sum of electronic and thermal Enthalpies -937.572147 Eh
Sum of electronic and thermal Free Energies -937.648916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8823 -4.1316 -0.5401 5.0665

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5639 -118.6675 -139.7209 11.3480 1.3744 3.4243

Report data Creative Commons License
This HTML file Creative Commons License