GENERAL INFO

Title: 000127200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 O 2
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: -974.925995907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5799 -0.7879 -3.7627 5.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2177 -132.2975 -131.8247 -12.1245 6.2134 -4.0121

JOB |

Energies

Energy Value Units
SCF Done: -974.926046621 Eh
Zero-point correction 0.373980 Eh
Thermal correction to Energy 0.395719 Eh
Thermal correction to Enthalpy 0.396663 Eh
Thermal correction to Gibbs Free Energy 0.321409 Eh
Sum of electronic and zero-point Energies -974.552067 Eh
Sum of electronic and thermal Energies -974.530328 Eh
Sum of electronic and thermal Enthalpies -974.529384 Eh
Sum of electronic and thermal Free Energies -974.604638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5060 -1.0390 3.7904 5.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0194 -119.7199 -132.6495 21.7032 -3.0487 -5.3670

Report data Creative Commons License
This HTML file Creative Commons License