GENERAL INFO

Title: 000108441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85986
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: -466.453062892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2212 0.5567 0.8635 1.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3679 -66.6364 -70.6039 -2.4303 2.6491 -0.7669

JOB |

Energies

Energy Value Units
SCF Done: -466.453044614 Eh
Zero-point correction 0.259847 Eh
Thermal correction to Energy 0.271050 Eh
Thermal correction to Enthalpy 0.271994 Eh
Thermal correction to Gibbs Free Energy 0.224939 Eh
Sum of electronic and zero-point Energies -466.193198 Eh
Sum of electronic and thermal Energies -466.181994 Eh
Sum of electronic and thermal Enthalpies -466.181050 Eh
Sum of electronic and thermal Free Energies -466.228106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2267 -0.3358 0.9652 1.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4364 -66.4951 -70.6914 -2.9707 -1.9868 -0.2164

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