GENERAL INFO

Title: 000262146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO
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: -868.967183932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2269 0.5809 -1.7472 2.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0073 -121.8099 -132.7700 -6.6593 6.3905 4.3323

JOB |

Energies

Energy Value Units
SCF Done: -868.967088378 Eh
Zero-point correction 0.418323 Eh
Thermal correction to Energy 0.438373 Eh
Thermal correction to Enthalpy 0.439317 Eh
Thermal correction to Gibbs Free Energy 0.366896 Eh
Sum of electronic and zero-point Energies -868.548765 Eh
Sum of electronic and thermal Energies -868.528716 Eh
Sum of electronic and thermal Enthalpies -868.527772 Eh
Sum of electronic and thermal Free Energies -868.600193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1096 -0.7573 1.8241 2.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6953 -122.7778 -132.7685 6.7622 -5.2736 5.5755

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