GENERAL INFO

Title: 000243709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147486
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: -654.816247544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1073 1.3613 -1.2805 2.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5466 -82.5450 -95.4513 -7.1552 6.8375 3.9295

JOB |

Energies

Energy Value Units
SCF Done: -654.816183828 Eh
Zero-point correction 0.271869 Eh
Thermal correction to Energy 0.287179 Eh
Thermal correction to Enthalpy 0.288123 Eh
Thermal correction to Gibbs Free Energy 0.227529 Eh
Sum of electronic and zero-point Energies -654.544314 Eh
Sum of electronic and thermal Energies -654.529005 Eh
Sum of electronic and thermal Enthalpies -654.528061 Eh
Sum of electronic and thermal Free Energies -654.588654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1994 1.2079 1.2800 2.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8876 -82.4804 -93.5823 5.8852 9.1109 -0.7286

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