GENERAL INFO

Title: 000299996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O6
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: -798.121503961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3523 -1.1072 0.1270 1.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6701 -110.7699 -84.1052 -27.3128 4.8822 2.6720

JOB |

Energies

Energy Value Units
SCF Done: -798.121444034 Eh
Zero-point correction 0.158613 Eh
Thermal correction to Energy 0.173246 Eh
Thermal correction to Enthalpy 0.174190 Eh
Thermal correction to Gibbs Free Energy 0.113576 Eh
Sum of electronic and zero-point Energies -797.962831 Eh
Sum of electronic and thermal Energies -797.948198 Eh
Sum of electronic and thermal Enthalpies -797.947254 Eh
Sum of electronic and thermal Free Energies -798.007868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2417 -1.1433 -0.0356 1.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4262 -105.5634 -83.9338 -32.2404 0.2434 0.0006

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