GENERAL INFO

Title: 000243604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O6
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: -683.964492156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0006 0.0002 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7999 -69.1208 -76.7213 -8.7061 -8.9793 -2.1646

JOB |

Energies

Energy Value Units
SCF Done: -683.964442109 Eh
Zero-point correction 0.144984 Eh
Thermal correction to Energy 0.156605 Eh
Thermal correction to Enthalpy 0.157549 Eh
Thermal correction to Gibbs Free Energy 0.103890 Eh
Sum of electronic and zero-point Energies -683.819458 Eh
Sum of electronic and thermal Energies -683.807838 Eh
Sum of electronic and thermal Enthalpies -683.806893 Eh
Sum of electronic and thermal Free Energies -683.860552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0005 -0.0005 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0072 -73.1367 -73.4992 4.8523 -10.9819 4.0634

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