GENERAL INFO

Title: 000076466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 8
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: -1107.83081798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.9316 -0.0013 5.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5260 -135.3244 -119.6742 -0.0009 5.0742 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1107.83082158 Eh
Zero-point correction 0.328411 Eh
Thermal correction to Energy 0.349644 Eh
Thermal correction to Enthalpy 0.350588 Eh
Thermal correction to Gibbs Free Energy 0.273766 Eh
Sum of electronic and zero-point Energies -1107.502410 Eh
Sum of electronic and thermal Energies -1107.481177 Eh
Sum of electronic and thermal Enthalpies -1107.480233 Eh
Sum of electronic and thermal Free Energies -1107.557055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.9315 0.0000 5.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5952 -135.5459 -119.6049 -0.0002 -5.0952 0.0016

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