GENERAL INFO

Title: 000188533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 3 O 2
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: -1053.53248978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1577 0.8190 1.0596 4.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3553 -142.0805 -143.7297 -1.8526 -0.7489 2.8602

JOB |

Energies

Energy Value Units
SCF Done: -1053.53245471 Eh
Zero-point correction 0.431110 Eh
Thermal correction to Energy 0.455524 Eh
Thermal correction to Enthalpy 0.456468 Eh
Thermal correction to Gibbs Free Energy 0.378313 Eh
Sum of electronic and zero-point Energies -1053.101345 Eh
Sum of electronic and thermal Energies -1053.076931 Eh
Sum of electronic and thermal Enthalpies -1053.075987 Eh
Sum of electronic and thermal Free Energies -1053.154141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9511 -1.5722 -1.0002 4.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9028 -142.0174 -144.2487 0.8164 1.1835 2.5324

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