GENERAL INFO

Title: 000233943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O
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: -768.495374863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4843 1.0023 3.7675 5.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0395 -100.8642 -111.3246 1.0879 -3.8004 -0.6622

JOB |

Energies

Energy Value Units
SCF Done: -768.495390385 Eh
Zero-point correction 0.343173 Eh
Thermal correction to Energy 0.361641 Eh
Thermal correction to Enthalpy 0.362586 Eh
Thermal correction to Gibbs Free Energy 0.295749 Eh
Sum of electronic and zero-point Energies -768.152217 Eh
Sum of electronic and thermal Energies -768.133749 Eh
Sum of electronic and thermal Enthalpies -768.132805 Eh
Sum of electronic and thermal Free Energies -768.199642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5585 0.5773 -3.7672 5.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4108 -100.9736 -111.6133 -1.7161 -2.5612 -0.8293

Report data Creative Commons License
This HTML file Creative Commons License