GENERAL INFO

Title: 000294973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O2
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: -879.328928158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3345 -5.7882 -0.0738 5.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1839 -106.4351 -125.3422 -8.4926 0.3075 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -879.328939696 Eh
Zero-point correction 0.306749 Eh
Thermal correction to Energy 0.325605 Eh
Thermal correction to Enthalpy 0.326550 Eh
Thermal correction to Gibbs Free Energy 0.258303 Eh
Sum of electronic and zero-point Energies -879.022190 Eh
Sum of electronic and thermal Energies -879.003334 Eh
Sum of electronic and thermal Enthalpies -879.002390 Eh
Sum of electronic and thermal Free Energies -879.070637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3746 5.7858 0.0684 5.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0887 -106.8743 -125.3417 8.2131 -0.3349 -0.0180

Report data Creative Commons License
This HTML file Creative Commons License