GENERAL INFO

Title: 000291959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181470
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: -798.148324249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9997 1.9930 -3.3735 4.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1047 -76.6241 -90.3548 -3.6339 -2.7841 4.1657

JOB |

Energies

Energy Value Units
SCF Done: -798.148336413 Eh
Zero-point correction 0.160307 Eh
Thermal correction to Energy 0.174047 Eh
Thermal correction to Enthalpy 0.174991 Eh
Thermal correction to Gibbs Free Energy 0.118321 Eh
Sum of electronic and zero-point Energies -797.988029 Eh
Sum of electronic and thermal Energies -797.974290 Eh
Sum of electronic and thermal Enthalpies -797.973346 Eh
Sum of electronic and thermal Free Energies -798.030015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7546 2.3175 3.3017 4.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5765 -77.4701 -89.6315 3.5376 -3.2141 -5.0451

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