GENERAL INFO

Title: 000241213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29NO
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: -794.076449593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6917 0.0600 0.4483 1.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6016 -117.5800 -119.5729 0.8496 -0.0857 -0.8386

JOB |

Energies

Energy Value Units
SCF Done: -794.076379980 Eh
Zero-point correction 0.422722 Eh
Thermal correction to Energy 0.445345 Eh
Thermal correction to Enthalpy 0.446289 Eh
Thermal correction to Gibbs Free Energy 0.373375 Eh
Sum of electronic and zero-point Energies -793.653658 Eh
Sum of electronic and thermal Energies -793.631035 Eh
Sum of electronic and thermal Enthalpies -793.630091 Eh
Sum of electronic and thermal Free Energies -793.703005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4585 0.8246 0.5075 1.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8011 -118.4694 -119.5791 0.5250 0.3807 0.6427

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