GENERAL INFO

Title: 000214416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128000
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: -880.236372668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0905 1.8301 -0.0733 1.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4005 -117.4027 -122.3336 -5.0586 -4.1506 -7.1793

JOB |

Energies

Energy Value Units
SCF Done: -880.236394848 Eh
Zero-point correction 0.314343 Eh
Thermal correction to Energy 0.332223 Eh
Thermal correction to Enthalpy 0.333167 Eh
Thermal correction to Gibbs Free Energy 0.267279 Eh
Sum of electronic and zero-point Energies -879.922052 Eh
Sum of electronic and thermal Energies -879.904172 Eh
Sum of electronic and thermal Enthalpies -879.903227 Eh
Sum of electronic and thermal Free Energies -879.969116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2365 1.7826 -0.3601 1.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0234 -115.1421 -125.8836 1.0634 -2.5627 5.9534

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