GENERAL INFO

Title: 000133144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 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: -792.887833587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5608 0.3067 -0.5081 0.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7119 -116.8955 -118.3137 5.8488 4.5261 1.4160

JOB |

Energies

Energy Value Units
SCF Done: -792.887771146 Eh
Zero-point correction 0.404828 Eh
Thermal correction to Energy 0.424953 Eh
Thermal correction to Enthalpy 0.425898 Eh
Thermal correction to Gibbs Free Energy 0.355568 Eh
Sum of electronic and zero-point Energies -792.482943 Eh
Sum of electronic and thermal Energies -792.462818 Eh
Sum of electronic and thermal Enthalpies -792.461874 Eh
Sum of electronic and thermal Free Energies -792.532203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5653 -0.1284 0.5756 0.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2755 -115.5419 -118.9635 -7.4561 -2.8689 1.0378

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