GENERAL INFO

Title: 000111611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -812.719032387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6534 0.9110 2.8534 4.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0971 -113.0294 -115.3700 6.9904 5.8792 -6.2204

JOB |

Energies

Energy Value Units
SCF Done: -812.718977123 Eh
Zero-point correction 0.385638 Eh
Thermal correction to Energy 0.407884 Eh
Thermal correction to Enthalpy 0.408828 Eh
Thermal correction to Gibbs Free Energy 0.334236 Eh
Sum of electronic and zero-point Energies -812.333339 Eh
Sum of electronic and thermal Energies -812.311093 Eh
Sum of electronic and thermal Enthalpies -812.310149 Eh
Sum of electronic and thermal Free Energies -812.384741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0829 1.8826 -2.8515 4.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6018 -119.0746 -115.7893 -7.5341 3.0089 7.9233

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