GENERAL INFO

Title: 000006986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 1
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: -466.455578190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7542 -3.2068 1.2606 3.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3074 -78.3865 -69.2321 1.8506 -0.9179 4.3918

JOB |

Energies

Energy Value Units
SCF Done: -466.455690067 Eh
Zero-point correction 0.258446 Eh
Thermal correction to Energy 0.270825 Eh
Thermal correction to Enthalpy 0.271769 Eh
Thermal correction to Gibbs Free Energy 0.219962 Eh
Sum of electronic and zero-point Energies -466.197244 Eh
Sum of electronic and thermal Energies -466.184865 Eh
Sum of electronic and thermal Enthalpies -466.183921 Eh
Sum of electronic and thermal Free Energies -466.235728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6931 -3.2652 -1.1397 3.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2362 -79.0723 -68.9375 -1.6713 -0.7787 -4.1382

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