GENERAL INFO

Title: 000096220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 6
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: -762.529659943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 -2.3405 2.3357 3.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0833 -88.5492 -86.2922 0.0579 -0.0170 1.2355

JOB |

Energies

Energy Value Units
SCF Done: -762.529651660 Eh
Zero-point correction 0.199115 Eh
Thermal correction to Energy 0.213910 Eh
Thermal correction to Enthalpy 0.214854 Eh
Thermal correction to Gibbs Free Energy 0.153280 Eh
Sum of electronic and zero-point Energies -762.330537 Eh
Sum of electronic and thermal Energies -762.315742 Eh
Sum of electronic and thermal Enthalpies -762.314798 Eh
Sum of electronic and thermal Free Energies -762.376372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0167 2.3969 -2.2778 3.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0835 -88.6352 -86.4393 -0.0369 -0.0621 1.3003

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