GENERAL INFO

Title: 000243710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O3
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: -654.816436819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8870 1.2055 1.4462 2.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6847 -81.9027 -96.9457 5.0535 8.0396 -2.2183

JOB |

Energies

Energy Value Units
SCF Done: -654.816364418 Eh
Zero-point correction 0.271744 Eh
Thermal correction to Energy 0.287121 Eh
Thermal correction to Enthalpy 0.288065 Eh
Thermal correction to Gibbs Free Energy 0.227109 Eh
Sum of electronic and zero-point Energies -654.544620 Eh
Sum of electronic and thermal Energies -654.529243 Eh
Sum of electronic and thermal Enthalpies -654.528299 Eh
Sum of electronic and thermal Free Energies -654.589255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9650 0.9866 -1.5068 2.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2262 -82.6540 -94.0046 -2.8073 10.2454 -1.1094

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