GENERAL INFO

Title: 000111727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 3
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: -654.759839210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2380 2.3585 1.6793 2.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3174 -90.7909 -81.8774 2.0538 1.1413 -2.9105

JOB |

Energies

Energy Value Units
SCF Done: -654.759772930 Eh
Zero-point correction 0.272019 Eh
Thermal correction to Energy 0.286371 Eh
Thermal correction to Enthalpy 0.287315 Eh
Thermal correction to Gibbs Free Energy 0.228416 Eh
Sum of electronic and zero-point Energies -654.487753 Eh
Sum of electronic and thermal Energies -654.473402 Eh
Sum of electronic and thermal Enthalpies -654.472458 Eh
Sum of electronic and thermal Free Energies -654.531357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2774 2.4396 -1.5527 2.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4430 -91.0818 -81.7534 -2.8351 0.8804 2.5755

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