GENERAL INFO

Title: 000231027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H30O2
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: -815.183359406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1302 -0.3091 -1.6643 2.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6039 -113.6787 -124.1639 1.0292 -8.8880 -2.4506

JOB |

Energies

Energy Value Units
SCF Done: -815.183292734 Eh
Zero-point correction 0.436353 Eh
Thermal correction to Energy 0.456748 Eh
Thermal correction to Enthalpy 0.457692 Eh
Thermal correction to Gibbs Free Energy 0.388485 Eh
Sum of electronic and zero-point Energies -814.746939 Eh
Sum of electronic and thermal Energies -814.726545 Eh
Sum of electronic and thermal Enthalpies -814.725601 Eh
Sum of electronic and thermal Free Energies -814.794807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1249 -0.4045 1.6472 2.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5456 -114.0254 -123.9177 -0.5820 -9.0044 2.9622

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