GENERAL INFO

Title: 000237086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144797
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: -866.601523134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1823 -0.9338 1.3564 2.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9262 -121.4283 -126.5604 -3.0475 3.1093 3.7267

JOB |

Energies

Energy Value Units
SCF Done: -866.601603233 Eh
Zero-point correction 0.374431 Eh
Thermal correction to Energy 0.392955 Eh
Thermal correction to Enthalpy 0.393899 Eh
Thermal correction to Gibbs Free Energy 0.327203 Eh
Sum of electronic and zero-point Energies -866.227172 Eh
Sum of electronic and thermal Energies -866.208648 Eh
Sum of electronic and thermal Enthalpies -866.207704 Eh
Sum of electronic and thermal Free Energies -866.274400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3831 0.7117 -1.3008 2.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8083 -120.2042 -126.1372 3.8851 -4.1015 2.9824

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