GENERAL INFO

Title: 000299717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H27NO
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: -716.828765139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9787 1.9017 -1.7056 3.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3616 -109.7406 -105.3953 -3.6252 -2.1889 6.2819

JOB |

Energies

Energy Value Units
SCF Done: -716.828554379 Eh
Zero-point correction 0.395942 Eh
Thermal correction to Energy 0.413106 Eh
Thermal correction to Enthalpy 0.414050 Eh
Thermal correction to Gibbs Free Energy 0.350489 Eh
Sum of electronic and zero-point Energies -716.432612 Eh
Sum of electronic and thermal Energies -716.415449 Eh
Sum of electronic and thermal Enthalpies -716.414504 Eh
Sum of electronic and thermal Free Energies -716.478066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0951 -1.4690 -1.9134 3.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3445 -107.1791 -107.9120 -4.3550 1.0020 -6.6291

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