GENERAL INFO

Title: 000214252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27NO
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: -792.899040425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0637 -0.6278 -2.3574 3.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1675 -114.3931 -119.1537 -1.5345 -0.4503 2.5205

JOB |

Energies

Energy Value Units
SCF Done: -792.898967987 Eh
Zero-point correction 0.404933 Eh
Thermal correction to Energy 0.424033 Eh
Thermal correction to Enthalpy 0.424977 Eh
Thermal correction to Gibbs Free Energy 0.356806 Eh
Sum of electronic and zero-point Energies -792.494035 Eh
Sum of electronic and thermal Energies -792.474935 Eh
Sum of electronic and thermal Enthalpies -792.473991 Eh
Sum of electronic and thermal Free Energies -792.542162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9689 1.6976 1.9117 3.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9274 -113.5775 -120.2092 1.4645 -0.3045 -0.3355

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