GENERAL INFO

Title: 000265117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O6
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: -836.201924282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6339 -3.7041 -0.2654 4.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3001 -80.8787 -95.9326 0.2226 4.7091 2.7757

JOB |

Energies

Energy Value Units
SCF Done: -836.201925645 Eh
Zero-point correction 0.166130 Eh
Thermal correction to Energy 0.179610 Eh
Thermal correction to Enthalpy 0.180554 Eh
Thermal correction to Gibbs Free Energy 0.125376 Eh
Sum of electronic and zero-point Energies -836.035795 Eh
Sum of electronic and thermal Energies -836.022316 Eh
Sum of electronic and thermal Enthalpies -836.021372 Eh
Sum of electronic and thermal Free Energies -836.076550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7946 3.5886 -0.2018 4.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4690 -79.8955 -95.4077 0.3329 -4.5320 2.3529

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