GENERAL INFO

Title: 000113422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 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: -816.368009586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9336 1.0147 0.3625 2.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8096 -118.5962 -117.1365 8.9475 1.6510 -2.2943

JOB |

Energies

Energy Value Units
SCF Done: -816.367971889 Eh
Zero-point correction 0.456231 Eh
Thermal correction to Energy 0.479600 Eh
Thermal correction to Enthalpy 0.480544 Eh
Thermal correction to Gibbs Free Energy 0.401663 Eh
Sum of electronic and zero-point Energies -815.911741 Eh
Sum of electronic and thermal Energies -815.888372 Eh
Sum of electronic and thermal Enthalpies -815.887428 Eh
Sum of electronic and thermal Free Energies -815.966309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9414 0.6677 0.8301 2.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0199 -116.2404 -119.5335 6.9020 6.0974 -1.6114

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