GENERAL INFO

Title: 000113928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -807.204714019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6033 -1.9283 2.2370 4.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8905 -89.7715 -104.8639 9.4035 -10.7847 7.8828

JOB |

Energies

Energy Value Units
SCF Done: -807.204743553 Eh
Zero-point correction 0.308751 Eh
Thermal correction to Energy 0.327903 Eh
Thermal correction to Enthalpy 0.328847 Eh
Thermal correction to Gibbs Free Energy 0.258720 Eh
Sum of electronic and zero-point Energies -806.895992 Eh
Sum of electronic and thermal Energies -806.876841 Eh
Sum of electronic and thermal Enthalpies -806.875896 Eh
Sum of electronic and thermal Free Energies -806.946023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9836 2.9682 -1.9977 4.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7531 -106.0297 -104.5566 15.1552 -9.7139 7.6617

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