GENERAL INFO

Title: 000097898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62422
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: -812.751322949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5902 -0.1364 0.6048 2.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6016 -116.8705 -110.7705 -0.1918 -1.2630 -1.6637

JOB |

Energies

Energy Value Units
SCF Done: -812.751367564 Eh
Zero-point correction 0.391026 Eh
Thermal correction to Energy 0.411138 Eh
Thermal correction to Enthalpy 0.412082 Eh
Thermal correction to Gibbs Free Energy 0.342518 Eh
Sum of electronic and zero-point Energies -812.360342 Eh
Sum of electronic and thermal Energies -812.340230 Eh
Sum of electronic and thermal Enthalpies -812.339286 Eh
Sum of electronic and thermal Free Energies -812.408849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5705 -0.1651 -0.6769 2.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4148 -117.1652 -110.4276 0.1662 -1.0817 1.0327

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