GENERAL INFO

Title: 000239871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O3
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: -692.759644547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9499 0.4522 2.2529 2.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3314 -89.4393 -94.4562 1.4283 4.1609 -3.1371

JOB |

Energies

Energy Value Units
SCF Done: -692.759664190 Eh
Zero-point correction 0.272221 Eh
Thermal correction to Energy 0.289440 Eh
Thermal correction to Enthalpy 0.290384 Eh
Thermal correction to Gibbs Free Energy 0.227935 Eh
Sum of electronic and zero-point Energies -692.487444 Eh
Sum of electronic and thermal Energies -692.470225 Eh
Sum of electronic and thermal Enthalpies -692.469280 Eh
Sum of electronic and thermal Free Energies -692.531729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8906 0.6374 2.2328 2.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2809 -89.8479 -93.3144 1.9025 3.7286 -3.1876

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