GENERAL INFO

Title: 000264146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6O5
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: -607.582933967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9481 -0.2066 2.1649 5.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4773 -76.5408 -60.8563 4.1802 2.6995 0.4285

JOB |

Energies

Energy Value Units
SCF Done: -607.582903788 Eh
Zero-point correction 0.115346 Eh
Thermal correction to Energy 0.126304 Eh
Thermal correction to Enthalpy 0.127248 Eh
Thermal correction to Gibbs Free Energy 0.076949 Eh
Sum of electronic and zero-point Energies -607.467558 Eh
Sum of electronic and thermal Energies -607.456600 Eh
Sum of electronic and thermal Enthalpies -607.455656 Eh
Sum of electronic and thermal Free Energies -607.505955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0275 0.2326 -1.9711 5.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8920 -76.5963 -60.9471 -3.6426 2.7020 -2.1870

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