GENERAL INFO

Title: 000274864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O6
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: -763.596789393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9969 2.6584 0.1508 2.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4944 -85.0207 -82.7445 2.6794 0.7366 6.1045

JOB |

Energies

Energy Value Units
SCF Done: -763.596824032 Eh
Zero-point correction 0.224281 Eh
Thermal correction to Energy 0.238820 Eh
Thermal correction to Enthalpy 0.239764 Eh
Thermal correction to Gibbs Free Energy 0.182096 Eh
Sum of electronic and zero-point Energies -763.372543 Eh
Sum of electronic and thermal Energies -763.358004 Eh
Sum of electronic and thermal Enthalpies -763.357060 Eh
Sum of electronic and thermal Free Energies -763.414728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1729 -0.0296 2.5899 2.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8479 -83.4792 -83.6790 -0.2291 -2.2570 5.9023

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