GENERAL INFO

Title: 000276052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172937
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: -879.315505137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -0.2190 -0.4999 0.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5415 -115.7553 -121.1565 -19.8484 -18.7662 2.8297

JOB |

Energies

Energy Value Units
SCF Done: -879.315493028 Eh
Zero-point correction 0.309693 Eh
Thermal correction to Energy 0.327552 Eh
Thermal correction to Enthalpy 0.328496 Eh
Thermal correction to Gibbs Free Energy 0.261075 Eh
Sum of electronic and zero-point Energies -879.005800 Eh
Sum of electronic and thermal Energies -878.987941 Eh
Sum of electronic and thermal Enthalpies -878.986997 Eh
Sum of electronic and thermal Free Energies -879.054418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0129 -0.5435 -0.0511 0.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0668 -116.1014 -120.3260 -26.5457 7.2199 -2.5205

Report data Creative Commons License
This HTML file Creative Commons License