GENERAL INFO

Title: 000228322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142435
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: -466.451744036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5518 0.2436 1.2907 3.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5986 -67.2999 -68.2072 1.7485 4.7250 -0.2725

JOB |

Energies

Energy Value Units
SCF Done: -466.451764933 Eh
Zero-point correction 0.258674 Eh
Thermal correction to Energy 0.270971 Eh
Thermal correction to Enthalpy 0.271915 Eh
Thermal correction to Gibbs Free Energy 0.219906 Eh
Sum of electronic and zero-point Energies -466.193091 Eh
Sum of electronic and thermal Energies -466.180794 Eh
Sum of electronic and thermal Enthalpies -466.179850 Eh
Sum of electronic and thermal Free Energies -466.231859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5585 0.3116 1.2576 3.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4041 -67.3537 -68.1186 2.1341 4.6484 -0.3364

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