GENERAL INFO

Title: 000241056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148175
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: -792.897897639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5465 1.1013 1.5797 2.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4959 -105.7660 -122.7992 -2.1085 -0.5607 0.9036

JOB |

Energies

Energy Value Units
SCF Done: -792.897792176 Eh
Zero-point correction 0.403995 Eh
Thermal correction to Energy 0.422411 Eh
Thermal correction to Enthalpy 0.423355 Eh
Thermal correction to Gibbs Free Energy 0.359062 Eh
Sum of electronic and zero-point Energies -792.493797 Eh
Sum of electronic and thermal Energies -792.475382 Eh
Sum of electronic and thermal Enthalpies -792.474437 Eh
Sum of electronic and thermal Free Energies -792.538730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4759 0.7099 -1.8486 2.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9758 -107.1944 -120.8253 2.0291 -0.5500 -5.0449

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