GENERAL INFO

Title: 000000372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -719.653694112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5664 3.8261 -0.1171 3.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8950 -86.0134 -71.5984 4.1963 -0.3030 0.1753

JOB |

Energies

Energy Value Units
SCF Done: -719.653699381 Eh
Zero-point correction 0.104212 Eh
Thermal correction to Energy 0.115599 Eh
Thermal correction to Enthalpy 0.116543 Eh
Thermal correction to Gibbs Free Energy 0.065663 Eh
Sum of electronic and zero-point Energies -719.549487 Eh
Sum of electronic and thermal Energies -719.538101 Eh
Sum of electronic and thermal Enthalpies -719.537157 Eh
Sum of electronic and thermal Free Energies -719.588037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6935 -3.8069 0.0026 3.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6108 -86.5080 -71.6042 -3.5064 0.0007 -0.0224

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