GENERAL INFO

Title: 000117419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89551
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: -466.406471029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4597 1.9100 0.5898 2.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7189 -72.1788 -67.2966 6.0167 3.7515 -0.4836

JOB |

Energies

Energy Value Units
SCF Done: -466.406384599 Eh
Zero-point correction 0.259608 Eh
Thermal correction to Energy 0.271120 Eh
Thermal correction to Enthalpy 0.272064 Eh
Thermal correction to Gibbs Free Energy 0.223547 Eh
Sum of electronic and zero-point Energies -466.146777 Eh
Sum of electronic and thermal Energies -466.135264 Eh
Sum of electronic and thermal Enthalpies -466.134320 Eh
Sum of electronic and thermal Free Energies -466.182838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4623 1.9492 -0.4391 2.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7342 -72.0966 -67.1826 -6.2097 3.2322 -0.0041

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