GENERAL INFO

Title: 000023500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 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: -921.938122777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8015 1.9298 3.8725 4.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9829 -125.9143 -139.6079 -3.0978 -1.0911 8.2561

JOB |

Energies

Energy Value Units
SCF Done: -921.938167436 Eh
Zero-point correction 0.389529 Eh
Thermal correction to Energy 0.410436 Eh
Thermal correction to Enthalpy 0.411380 Eh
Thermal correction to Gibbs Free Energy 0.339507 Eh
Sum of electronic and zero-point Energies -921.548639 Eh
Sum of electronic and thermal Energies -921.527732 Eh
Sum of electronic and thermal Enthalpies -921.526788 Eh
Sum of electronic and thermal Free Energies -921.598660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5720 -2.1856 3.8376 4.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1031 -120.2387 -140.2827 4.7781 7.7189 -0.1223

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