GENERAL INFO

Title: 000222732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29NO
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: -717.945540912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2974 0.8554 -1.5683 1.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3198 -104.1813 -110.1540 -0.5710 3.9474 -0.5889

JOB |

Energies

Energy Value Units
SCF Done: -717.945411321 Eh
Zero-point correction 0.413804 Eh
Thermal correction to Energy 0.432610 Eh
Thermal correction to Enthalpy 0.433554 Eh
Thermal correction to Gibbs Free Energy 0.367590 Eh
Sum of electronic and zero-point Energies -717.531607 Eh
Sum of electronic and thermal Energies -717.512802 Eh
Sum of electronic and thermal Enthalpies -717.511857 Eh
Sum of electronic and thermal Free Energies -717.577821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2799 -0.6929 -1.6491 1.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2172 -104.3450 -110.1039 -0.1298 -3.8437 1.1752

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