GENERAL INFO

Title: 000201317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: -829.967259311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2649 0.7056 0.3201 1.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4111 -107.7810 -117.7663 2.3327 4.5177 -7.9061

JOB |

Energies

Energy Value Units
SCF Done: -829.967202680 Eh
Zero-point correction 0.399914 Eh
Thermal correction to Energy 0.421975 Eh
Thermal correction to Enthalpy 0.422919 Eh
Thermal correction to Gibbs Free Energy 0.345506 Eh
Sum of electronic and zero-point Energies -829.567289 Eh
Sum of electronic and thermal Energies -829.545228 Eh
Sum of electronic and thermal Enthalpies -829.544284 Eh
Sum of electronic and thermal Free Energies -829.621696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2524 -0.6817 0.4093 1.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0930 -105.5108 -119.8567 1.1808 -4.9825 5.9748

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