GENERAL INFO

Title: 000070996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 6
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: -758.751826811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5615 4.9411 0.7146 5.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2416 -71.8151 -86.8791 6.4189 1.7217 -4.9373

JOB |

Energies

Energy Value Units
SCF Done: -758.751808033 Eh
Zero-point correction 0.129726 Eh
Thermal correction to Energy 0.142641 Eh
Thermal correction to Enthalpy 0.143586 Eh
Thermal correction to Gibbs Free Energy 0.089394 Eh
Sum of electronic and zero-point Energies -758.622082 Eh
Sum of electronic and thermal Energies -758.609167 Eh
Sum of electronic and thermal Enthalpies -758.608222 Eh
Sum of electronic and thermal Free Energies -758.662414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3683 -3.9802 0.4164 5.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0844 -71.1480 -86.1510 -6.7040 -5.3441 1.7058

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