GENERAL INFO

Title: 000206071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO
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: -866.595531367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4918 1.9345 -0.5778 2.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6210 -119.8424 -118.9685 -2.2312 -2.3933 -1.8316

JOB |

Energies

Energy Value Units
SCF Done: -866.595573171 Eh
Zero-point correction 0.373438 Eh
Thermal correction to Energy 0.392655 Eh
Thermal correction to Enthalpy 0.393599 Eh
Thermal correction to Gibbs Free Energy 0.322247 Eh
Sum of electronic and zero-point Energies -866.222135 Eh
Sum of electronic and thermal Energies -866.202918 Eh
Sum of electronic and thermal Enthalpies -866.201974 Eh
Sum of electronic and thermal Free Energies -866.273326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8269 -0.9409 0.3097 2.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5102 -120.2463 -119.8845 -0.7193 0.1911 -3.3245

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