GENERAL INFO

Title: 000078829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -613.413330577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3689 -0.4349 -1.0645 1.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7586 -81.2518 -72.4703 -0.5668 3.0436 1.8348

JOB |

Energies

Energy Value Units
SCF Done: -613.413309527 Eh
Zero-point correction 0.212998 Eh
Thermal correction to Energy 0.227458 Eh
Thermal correction to Enthalpy 0.228402 Eh
Thermal correction to Gibbs Free Energy 0.167758 Eh
Sum of electronic and zero-point Energies -613.200311 Eh
Sum of electronic and thermal Energies -613.185851 Eh
Sum of electronic and thermal Enthalpies -613.184907 Eh
Sum of electronic and thermal Free Energies -613.245552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3872 -0.3135 1.0833 1.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0311 -81.5466 -71.9786 0.5878 3.1691 -0.9696

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