GENERAL INFO

Title: 000123908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -834.300115553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7447 -2.6003 2.3209 3.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0186 -74.7524 -80.0947 2.4691 1.7053 3.6226

JOB |

Energies

Energy Value Units
SCF Done: -834.300096213 Eh
Zero-point correction 0.149797 Eh
Thermal correction to Energy 0.164730 Eh
Thermal correction to Enthalpy 0.165674 Eh
Thermal correction to Gibbs Free Energy 0.106887 Eh
Sum of electronic and zero-point Energies -834.150299 Eh
Sum of electronic and thermal Energies -834.135366 Eh
Sum of electronic and thermal Enthalpies -834.134422 Eh
Sum of electronic and thermal Free Energies -834.193210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8856 -2.5031 -2.3775 3.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1201 -74.2312 -80.6476 -2.0831 1.5872 -3.7311

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