GENERAL INFO

Title: 000258614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160871
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: -466.449269086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9121 -1.0506 -0.9327 1.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6762 -71.4486 -68.1341 -0.6516 2.2518 -1.0579

JOB |

Energies

Energy Value Units
SCF Done: -466.449267116 Eh
Zero-point correction 0.261672 Eh
Thermal correction to Energy 0.272469 Eh
Thermal correction to Enthalpy 0.273413 Eh
Thermal correction to Gibbs Free Energy 0.225798 Eh
Sum of electronic and zero-point Energies -466.187595 Eh
Sum of electronic and thermal Energies -466.176798 Eh
Sum of electronic and thermal Enthalpies -466.175854 Eh
Sum of electronic and thermal Free Energies -466.223469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9109 -1.0598 -0.9233 1.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7071 -71.4714 -68.0943 -0.6439 2.2669 -1.0261

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