GENERAL INFO

Title: 000052893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 38 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: -930.260298631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7135 -4.0552 -0.5373 4.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2758 -133.7914 -142.2955 -15.8601 -0.5805 -5.8576

JOB |

Energies

Energy Value Units
SCF Done: -930.260280011 Eh
Zero-point correction 0.538976 Eh
Thermal correction to Energy 0.567529 Eh
Thermal correction to Enthalpy 0.568473 Eh
Thermal correction to Gibbs Free Energy 0.474975 Eh
Sum of electronic and zero-point Energies -929.721304 Eh
Sum of electronic and thermal Energies -929.692751 Eh
Sum of electronic and thermal Enthalpies -929.691807 Eh
Sum of electronic and thermal Free Energies -929.785305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6961 4.0841 0.2813 4.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2814 -134.9748 -141.5310 16.3423 -0.4124 -6.3724

Report data Creative Commons License
This HTML file Creative Commons License