GENERAL INFO

Title: 000277517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173491
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: -879.218118225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3415 4.9179 0.4575 5.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5282 -118.0018 -112.3208 -2.8920 -1.4260 -1.0864

JOB |

Energies

Energy Value Units
SCF Done: -879.218139839 Eh
Zero-point correction 0.308315 Eh
Thermal correction to Energy 0.326965 Eh
Thermal correction to Enthalpy 0.327909 Eh
Thermal correction to Gibbs Free Energy 0.258397 Eh
Sum of electronic and zero-point Energies -878.909825 Eh
Sum of electronic and thermal Energies -878.891175 Eh
Sum of electronic and thermal Enthalpies -878.890231 Eh
Sum of electronic and thermal Free Energies -878.959743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5002 4.8772 -0.3953 5.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2825 -118.6218 -112.2654 2.5430 -1.4255 0.9987

Report data Creative Commons License
This HTML file Creative Commons License