GENERAL INFO

Title: 000080188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -655.995925817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1804 4.3481 -0.0839 4.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7602 -95.6262 -83.2334 -3.6491 0.2607 0.3159

JOB |

Energies

Energy Value Units
SCF Done: -655.995925025 Eh
Zero-point correction 0.290999 Eh
Thermal correction to Energy 0.308243 Eh
Thermal correction to Enthalpy 0.309187 Eh
Thermal correction to Gibbs Free Energy 0.242649 Eh
Sum of electronic and zero-point Energies -655.704926 Eh
Sum of electronic and thermal Energies -655.687682 Eh
Sum of electronic and thermal Enthalpies -655.686738 Eh
Sum of electronic and thermal Free Energies -655.753276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1840 -4.3487 0.0067 4.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7335 -95.6902 -83.2260 -3.8719 -0.1745 -0.0534

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