GENERAL INFO

Title: 000064252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 N 2 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: -1002.99399841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6901 2.5700 1.8841 3.2605

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6667 -151.6603 -140.0862 -3.6177 -5.2578 -3.5740

JOB |

Energies

Energy Value Units
SCF Done: -1002.99406059 Eh
Zero-point correction 0.510159 Eh
Thermal correction to Energy 0.532051 Eh
Thermal correction to Enthalpy 0.532995 Eh
Thermal correction to Gibbs Free Energy 0.458715 Eh
Sum of electronic and zero-point Energies -1002.483901 Eh
Sum of electronic and thermal Energies -1002.462009 Eh
Sum of electronic and thermal Enthalpies -1002.461065 Eh
Sum of electronic and thermal Free Energies -1002.535345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6437 -2.5220 1.9639 3.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3404 -151.4133 -140.5154 -3.1385 5.0969 3.9489

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