GENERAL INFO

Title: 000252232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154450
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: -879.276128548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5655 1.0478 1.4920 4.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7204 -111.7467 -115.9058 6.5656 7.2077 2.7425

JOB |

Energies

Energy Value Units
SCF Done: -879.276117072 Eh
Zero-point correction 0.306159 Eh
Thermal correction to Energy 0.325636 Eh
Thermal correction to Enthalpy 0.326580 Eh
Thermal correction to Gibbs Free Energy 0.257295 Eh
Sum of electronic and zero-point Energies -878.969958 Eh
Sum of electronic and thermal Energies -878.950481 Eh
Sum of electronic and thermal Enthalpies -878.949537 Eh
Sum of electronic and thermal Free Energies -879.018822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6243 -1.6988 0.1203 4.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2879 -112.7049 -115.6200 9.4280 0.2818 2.3203

Report data Creative Commons License
This HTML file Creative Commons License