GENERAL INFO

Title: 000280704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O
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: -842.152933564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7781 0.6277 -1.2604 1.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6074 -119.0765 -105.7800 -0.1305 -1.6370 2.7679

JOB |

Energies

Energy Value Units
SCF Done: -842.152856014 Eh
Zero-point correction 0.310251 Eh
Thermal correction to Energy 0.327580 Eh
Thermal correction to Enthalpy 0.328524 Eh
Thermal correction to Gibbs Free Energy 0.262750 Eh
Sum of electronic and zero-point Energies -841.842605 Eh
Sum of electronic and thermal Energies -841.825276 Eh
Sum of electronic and thermal Enthalpies -841.824332 Eh
Sum of electronic and thermal Free Energies -841.890106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7896 -0.7887 -1.1588 1.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5859 -119.4895 -105.2750 0.0635 1.6666 -0.8025

Report data Creative Commons License
This HTML file Creative Commons License