GENERAL INFO

Title: 000239292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6O6
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: -682.748208001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 3.8663 3.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5778 -72.1077 -64.2307 12.8424 0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -682.748205291 Eh
Zero-point correction 0.122807 Eh
Thermal correction to Energy 0.133266 Eh
Thermal correction to Enthalpy 0.134211 Eh
Thermal correction to Gibbs Free Energy 0.085519 Eh
Sum of electronic and zero-point Energies -682.625399 Eh
Sum of electronic and thermal Energies -682.614939 Eh
Sum of electronic and thermal Enthalpies -682.613995 Eh
Sum of electronic and thermal Free Energies -682.662686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.8663 -0.0001 3.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7434 -63.4615 -71.9423 0.0000 -12.7672 0.0001

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