GENERAL INFO

Title: 000245555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152362
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: -754.829045218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2549 1.8267 0.6233 3.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9696 -114.4653 -113.4174 3.2992 0.6185 -0.6453

JOB |

Energies

Energy Value Units
SCF Done: -754.829036313 Eh
Zero-point correction 0.395408 Eh
Thermal correction to Energy 0.416044 Eh
Thermal correction to Enthalpy 0.416989 Eh
Thermal correction to Gibbs Free Energy 0.347601 Eh
Sum of electronic and zero-point Energies -754.433628 Eh
Sum of electronic and thermal Energies -754.412992 Eh
Sum of electronic and thermal Enthalpies -754.412048 Eh
Sum of electronic and thermal Free Energies -754.481436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2668 -1.8350 0.5281 3.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9013 -114.3841 -113.4396 3.3762 -0.0783 0.7228

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