GENERAL INFO

Title: 000229000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O
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: -662.707966114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5749 2.6384 -1.5779 3.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5666 -106.8861 -103.2705 10.4578 -7.0535 3.9398

JOB |

Energies

Energy Value Units
SCF Done: -662.708004539 Eh
Zero-point correction 0.397166 Eh
Thermal correction to Energy 0.416430 Eh
Thermal correction to Enthalpy 0.417375 Eh
Thermal correction to Gibbs Free Energy 0.348367 Eh
Sum of electronic and zero-point Energies -662.310838 Eh
Sum of electronic and thermal Energies -662.291574 Eh
Sum of electronic and thermal Enthalpies -662.290630 Eh
Sum of electronic and thermal Free Energies -662.359638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4986 2.7712 1.3612 3.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0232 -108.1369 -102.6728 -10.9962 -6.1686 -3.7847

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