GENERAL INFO

Title: 000127633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 1 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: -946.545542988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4430 0.9327 -1.4961 1.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8200 -130.5583 -135.0464 -1.9312 3.3905 2.0979

JOB |

Energies

Energy Value Units
SCF Done: -946.545546976 Eh
Zero-point correction 0.461557 Eh
Thermal correction to Energy 0.487399 Eh
Thermal correction to Enthalpy 0.488343 Eh
Thermal correction to Gibbs Free Energy 0.400664 Eh
Sum of electronic and zero-point Energies -946.083990 Eh
Sum of electronic and thermal Energies -946.058148 Eh
Sum of electronic and thermal Enthalpies -946.057203 Eh
Sum of electronic and thermal Free Energies -946.144883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4193 -1.2154 -1.2854 1.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6699 -131.9461 -133.9332 -2.4847 -2.7942 -2.9555

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