GENERAL INFO

Title: 000285011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O
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: -880.296914804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1860 0.5882 3.4198 3.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3197 -118.9261 -119.1340 -5.2695 -5.5818 -10.1587

JOB |

Energies

Energy Value Units
SCF Done: -880.296933994 Eh
Zero-point correction 0.319993 Eh
Thermal correction to Energy 0.336916 Eh
Thermal correction to Enthalpy 0.337860 Eh
Thermal correction to Gibbs Free Energy 0.273141 Eh
Sum of electronic and zero-point Energies -879.976941 Eh
Sum of electronic and thermal Energies -879.960018 Eh
Sum of electronic and thermal Enthalpies -879.959074 Eh
Sum of electronic and thermal Free Energies -880.023793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5660 0.5203 3.3887 3.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6636 -120.4959 -121.2311 -3.7104 -3.8861 -11.7761

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