GENERAL INFO

Title: 000213758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27NO
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: -754.815669871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9222 -0.3885 -0.3656 1.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7820 -104.7665 -115.9689 0.5806 -3.4164 -0.8655

JOB |

Energies

Energy Value Units
SCF Done: -754.815657420 Eh
Zero-point correction 0.396002 Eh
Thermal correction to Energy 0.417352 Eh
Thermal correction to Enthalpy 0.418296 Eh
Thermal correction to Gibbs Free Energy 0.343313 Eh
Sum of electronic and zero-point Energies -754.419655 Eh
Sum of electronic and thermal Energies -754.398305 Eh
Sum of electronic and thermal Enthalpies -754.397361 Eh
Sum of electronic and thermal Free Energies -754.472344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9326 -0.3714 0.3574 1.0656

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3024 -104.7889 -115.8837 -0.4981 -3.5955 0.7735

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