GENERAL INFO

Title: 000237085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144800
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: -866.607524946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2871 0.5792 2.6035 3.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7578 -122.6677 -122.4293 5.4842 0.3507 -6.5848

JOB |

Energies

Energy Value Units
SCF Done: -866.607448413 Eh
Zero-point correction 0.373995 Eh
Thermal correction to Energy 0.392605 Eh
Thermal correction to Enthalpy 0.393549 Eh
Thermal correction to Gibbs Free Energy 0.323317 Eh
Sum of electronic and zero-point Energies -866.233454 Eh
Sum of electronic and thermal Energies -866.214844 Eh
Sum of electronic and thermal Enthalpies -866.213899 Eh
Sum of electronic and thermal Free Energies -866.284131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3802 1.4609 -2.1334 3.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6578 -126.8255 -118.9061 -5.2365 -1.0946 4.7449

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