GENERAL INFO

Title: 000283482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178487
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: -760.098556496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5804 -2.7044 -1.7407 5.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3232 -85.1959 -82.4557 -10.7588 5.1462 -4.5887

JOB |

Energies

Energy Value Units
SCF Done: -760.098542449 Eh
Zero-point correction 0.156419 Eh
Thermal correction to Energy 0.169303 Eh
Thermal correction to Enthalpy 0.170247 Eh
Thermal correction to Gibbs Free Energy 0.116103 Eh
Sum of electronic and zero-point Energies -759.942124 Eh
Sum of electronic and thermal Energies -759.929239 Eh
Sum of electronic and thermal Enthalpies -759.928295 Eh
Sum of electronic and thermal Free Energies -759.982439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6743 -1.6895 -2.5723 5.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7276 -84.3414 -85.9027 -11.3051 2.3200 -4.5516

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