GENERAL INFO

Title: 000261969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O6
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: -760.022716926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -0.0018 0.0011 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2778 -98.6701 -78.7656 9.6921 -6.8290 -2.6322

JOB |

Energies

Energy Value Units
SCF Done: -760.022683305 Eh
Zero-point correction 0.153242 Eh
Thermal correction to Energy 0.167610 Eh
Thermal correction to Enthalpy 0.168554 Eh
Thermal correction to Gibbs Free Energy 0.111731 Eh
Sum of electronic and zero-point Energies -759.869441 Eh
Sum of electronic and thermal Energies -759.855074 Eh
Sum of electronic and thermal Enthalpies -759.854129 Eh
Sum of electronic and thermal Free Energies -759.910952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -0.0018 -0.0011 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4328 -97.2870 -79.9947 -11.0597 -7.0414 -2.2208

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