GENERAL INFO

Title: 000191836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 7
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: -795.983671536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3936 -0.7826 1.3276 2.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4141 -87.3480 -84.4187 -13.0987 -0.0813 -2.0552

JOB |

Energies

Energy Value Units
SCF Done: -795.983684639 Eh
Zero-point correction 0.129987 Eh
Thermal correction to Energy 0.143271 Eh
Thermal correction to Enthalpy 0.144215 Eh
Thermal correction to Gibbs Free Energy 0.087505 Eh
Sum of electronic and zero-point Energies -795.853697 Eh
Sum of electronic and thermal Energies -795.840414 Eh
Sum of electronic and thermal Enthalpies -795.839470 Eh
Sum of electronic and thermal Free Energies -795.896180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3307 -0.0285 1.6346 2.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1455 -86.2776 -82.0293 -11.9199 8.6780 -0.7558

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