GENERAL INFO

Title: 000054087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -808.945816622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5788 0.3715 3.6633 3.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0776 -115.9446 -115.4003 -2.5679 1.6118 -3.3363

JOB |

Energies

Energy Value Units
SCF Done: -808.945812095 Eh
Zero-point correction 0.389357 Eh
Thermal correction to Energy 0.411153 Eh
Thermal correction to Enthalpy 0.412097 Eh
Thermal correction to Gibbs Free Energy 0.336491 Eh
Sum of electronic and zero-point Energies -808.556455 Eh
Sum of electronic and thermal Energies -808.534659 Eh
Sum of electronic and thermal Enthalpies -808.533715 Eh
Sum of electronic and thermal Free Energies -808.609321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4913 -3.1999 1.8451 3.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9181 -113.6034 -118.1589 -1.7448 -2.4785 2.1580

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