GENERAL INFO

Title: 000228994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O
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: -466.442545419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7733 2.9789 0.7899 3.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6339 -75.0929 -68.4564 -8.2328 -2.1578 -2.4776

JOB |

Energies

Energy Value Units
SCF Done: -466.442577372 Eh
Zero-point correction 0.258687 Eh
Thermal correction to Energy 0.270909 Eh
Thermal correction to Enthalpy 0.271853 Eh
Thermal correction to Gibbs Free Energy 0.219082 Eh
Sum of electronic and zero-point Energies -466.183891 Eh
Sum of electronic and thermal Energies -466.171668 Eh
Sum of electronic and thermal Enthalpies -466.170724 Eh
Sum of electronic and thermal Free Energies -466.223495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6523 -3.0292 0.7035 3.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9686 -76.0770 -68.2889 -8.0919 1.8178 2.3074

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