GENERAL INFO

Title: 000000835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -682.731334286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3773 2.0175 -2.8154 7.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6929 -83.3698 -66.4791 -5.6137 -2.2563 -0.1444

JOB |

Energies

Energy Value Units
SCF Done: -682.731338342 Eh
Zero-point correction 0.120334 Eh
Thermal correction to Energy 0.131865 Eh
Thermal correction to Enthalpy 0.132809 Eh
Thermal correction to Gibbs Free Energy 0.082222 Eh
Sum of electronic and zero-point Energies -682.611004 Eh
Sum of electronic and thermal Energies -682.599474 Eh
Sum of electronic and thermal Enthalpies -682.598529 Eh
Sum of electronic and thermal Free Energies -682.649116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2122 -2.8451 -2.4455 7.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9392 -81.9176 -66.7169 -6.8149 3.4385 1.9034

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