GENERAL INFO

Title: 000008181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 O 2
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: -817.554544049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2804 1.5036 0.0055 1.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4703 -128.3755 -118.6045 -11.5843 -0.0581 -0.0461

JOB |

Energies

Energy Value Units
SCF Done: -817.554547497 Eh
Zero-point correction 0.478153 Eh
Thermal correction to Energy 0.503770 Eh
Thermal correction to Enthalpy 0.504714 Eh
Thermal correction to Gibbs Free Energy 0.417333 Eh
Sum of electronic and zero-point Energies -817.076395 Eh
Sum of electronic and thermal Energies -817.050778 Eh
Sum of electronic and thermal Enthalpies -817.049833 Eh
Sum of electronic and thermal Free Energies -817.137215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2792 -1.5038 -0.0159 1.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4343 -128.3659 -118.6044 11.7427 0.1563 -0.0642

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