GENERAL INFO

Title: 000012683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -578.619383651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9436 -3.7587 1.4181 4.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9709 -78.4051 -73.0099 -8.9930 -1.8732 0.7768

JOB |

Energies

Energy Value Units
SCF Done: -578.619350648 Eh
Zero-point correction 0.258485 Eh
Thermal correction to Energy 0.273576 Eh
Thermal correction to Enthalpy 0.274520 Eh
Thermal correction to Gibbs Free Energy 0.216096 Eh
Sum of electronic and zero-point Energies -578.360866 Eh
Sum of electronic and thermal Energies -578.345775 Eh
Sum of electronic and thermal Enthalpies -578.344830 Eh
Sum of electronic and thermal Free Energies -578.403254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3785 4.2378 1.0893 4.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4147 -80.9525 -72.9625 -8.1693 2.6492 0.0795

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