GENERAL INFO

Title: 000198074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 2
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: -902.462083157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9408 1.0580 0.4908 1.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4491 -126.4988 -115.7360 -1.5750 -1.9230 -2.5114

JOB |

Energies

Energy Value Units
SCF Done: -902.462045905 Eh
Zero-point correction 0.344821 Eh
Thermal correction to Energy 0.365642 Eh
Thermal correction to Enthalpy 0.366586 Eh
Thermal correction to Gibbs Free Energy 0.293800 Eh
Sum of electronic and zero-point Energies -902.117224 Eh
Sum of electronic and thermal Energies -902.096404 Eh
Sum of electronic and thermal Enthalpies -902.095459 Eh
Sum of electronic and thermal Free Energies -902.168246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1801 0.7956 -0.4711 1.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5012 -125.7017 -116.3393 -1.7034 -1.0649 3.4233

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