GENERAL INFO

Title: 000271776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28O
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: -738.795514012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3093 -1.8099 -0.3351 2.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3946 -116.5551 -109.7865 6.8029 1.7791 -4.9023

JOB |

Energies

Energy Value Units
SCF Done: -738.795496472 Eh
Zero-point correction 0.413638 Eh
Thermal correction to Energy 0.431548 Eh
Thermal correction to Enthalpy 0.432492 Eh
Thermal correction to Gibbs Free Energy 0.370158 Eh
Sum of electronic and zero-point Energies -738.381859 Eh
Sum of electronic and thermal Energies -738.363949 Eh
Sum of electronic and thermal Enthalpies -738.363005 Eh
Sum of electronic and thermal Free Energies -738.425338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3425 1.7925 0.2948 2.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5668 -116.4186 -109.5331 -6.7392 -1.6914 -4.6770

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