GENERAL INFO

Title: 000215183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31NO2
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: -1098.75777294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3105 -1.8454 2.3429 3.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5345 -150.2220 -158.5790 -13.8569 -3.6657 0.2375

JOB |

Energies

Energy Value Units
SCF Done: -1098.75772463 Eh
Zero-point correction 0.488610 Eh
Thermal correction to Energy 0.514192 Eh
Thermal correction to Enthalpy 0.515136 Eh
Thermal correction to Gibbs Free Energy 0.429732 Eh
Sum of electronic and zero-point Energies -1098.269115 Eh
Sum of electronic and thermal Energies -1098.243533 Eh
Sum of electronic and thermal Enthalpies -1098.242589 Eh
Sum of electronic and thermal Free Energies -1098.327992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2158 1.8602 2.3825 3.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7087 -150.2865 -158.5929 -13.6853 4.5019 -1.0930

Report data Creative Commons License
This HTML file Creative Commons License