GENERAL INFO

Title: 000224533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130929
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: -794.100024331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0035 -3.4210 -0.9783 4.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1856 -116.1367 -120.1970 -10.2919 -2.6611 0.0332

JOB |

Energies

Energy Value Units
SCF Done: -794.099943863 Eh
Zero-point correction 0.422526 Eh
Thermal correction to Energy 0.444496 Eh
Thermal correction to Enthalpy 0.445440 Eh
Thermal correction to Gibbs Free Energy 0.373737 Eh
Sum of electronic and zero-point Energies -793.677418 Eh
Sum of electronic and thermal Energies -793.655448 Eh
Sum of electronic and thermal Enthalpies -793.654504 Eh
Sum of electronic and thermal Free Energies -793.726207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9917 -3.5295 0.5043 4.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3628 -116.0882 -120.3077 10.5172 -0.7283 1.0531

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