GENERAL INFO

Title: 000108410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -813.909434909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1779 -0.7907 -1.4318 1.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1739 -118.4943 -120.2090 6.8428 8.3818 -1.6672

JOB |

Energies

Energy Value Units
SCF Done: -813.909426489 Eh
Zero-point correction 0.410160 Eh
Thermal correction to Energy 0.431390 Eh
Thermal correction to Enthalpy 0.432334 Eh
Thermal correction to Gibbs Free Energy 0.360790 Eh
Sum of electronic and zero-point Energies -813.499267 Eh
Sum of electronic and thermal Energies -813.478037 Eh
Sum of electronic and thermal Enthalpies -813.477092 Eh
Sum of electronic and thermal Free Energies -813.548636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1709 -0.8769 1.3814 1.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0215 -118.8932 -119.9397 -7.3165 7.9202 1.8317

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