GENERAL INFO

Title: 000040540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 4
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: -653.780233239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0598 -0.4820 1.1400 1.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3523 -72.0050 -82.3688 6.4795 3.1756 4.3638

JOB |

Energies

Energy Value Units
SCF Done: -653.780208928 Eh
Zero-point correction 0.266818 Eh
Thermal correction to Energy 0.281203 Eh
Thermal correction to Enthalpy 0.282148 Eh
Thermal correction to Gibbs Free Energy 0.223644 Eh
Sum of electronic and zero-point Energies -653.513390 Eh
Sum of electronic and thermal Energies -653.499005 Eh
Sum of electronic and thermal Enthalpies -653.498061 Eh
Sum of electronic and thermal Free Energies -653.556565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0496 -0.5770 1.0959 1.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7362 -76.2353 -81.8110 7.2794 4.8386 3.9714

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