GENERAL INFO

Title: 000036599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23716
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: -578.695220501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1875 -1.1931 -0.7984 1.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8280 -69.0075 -74.2527 3.6049 1.3321 -1.7167

JOB |

Energies

Energy Value Units
SCF Done: -578.695223954 Eh
Zero-point correction 0.259348 Eh
Thermal correction to Energy 0.274478 Eh
Thermal correction to Enthalpy 0.275422 Eh
Thermal correction to Gibbs Free Energy 0.214753 Eh
Sum of electronic and zero-point Energies -578.435876 Eh
Sum of electronic and thermal Energies -578.420746 Eh
Sum of electronic and thermal Enthalpies -578.419802 Eh
Sum of electronic and thermal Free Energies -578.480471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2318 1.1210 0.8353 1.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6320 -69.4130 -74.2100 -4.3139 -0.9019 -1.6638

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