GENERAL INFO

Title: 000109477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85294
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: -816.330475783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5711 -1.2959 -1.4907 2.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2184 -118.1812 -121.8442 -3.3957 -4.3146 0.5115

JOB |

Energies

Energy Value Units
SCF Done: -816.330418632 Eh
Zero-point correction 0.454559 Eh
Thermal correction to Energy 0.478352 Eh
Thermal correction to Enthalpy 0.479296 Eh
Thermal correction to Gibbs Free Energy 0.397534 Eh
Sum of electronic and zero-point Energies -815.875859 Eh
Sum of electronic and thermal Energies -815.852067 Eh
Sum of electronic and thermal Enthalpies -815.851123 Eh
Sum of electronic and thermal Free Energies -815.932884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5062 -1.3922 -1.4709 2.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7232 -117.8553 -121.7858 -3.8277 -4.2051 0.6696

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