GENERAL INFO

Title: 000003008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 1
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: -829.751089422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2564 0.8601 0.7584 1.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0387 -117.7668 -117.5378 7.2998 7.6809 3.8229

JOB |

Energies

Energy Value Units
SCF Done: -829.751201721 Eh
Zero-point correction 0.392406 Eh
Thermal correction to Energy 0.410077 Eh
Thermal correction to Enthalpy 0.411021 Eh
Thermal correction to Gibbs Free Energy 0.348655 Eh
Sum of electronic and zero-point Energies -829.358796 Eh
Sum of electronic and thermal Energies -829.341125 Eh
Sum of electronic and thermal Enthalpies -829.340181 Eh
Sum of electronic and thermal Free Energies -829.402547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1689 0.8681 0.7733 1.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4700 -119.0168 -117.9785 7.4886 8.1159 2.9474

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