GENERAL INFO

Title: 000076347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -914.727036024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 -0.0061 0.0160 0.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0519 -94.0322 -102.8362 0.0435 -0.1057 0.0761

JOB |

Energies

Energy Value Units
SCF Done: -914.727000034 Eh
Zero-point correction 0.218479 Eh
Thermal correction to Energy 0.237628 Eh
Thermal correction to Enthalpy 0.238572 Eh
Thermal correction to Gibbs Free Energy 0.166722 Eh
Sum of electronic and zero-point Energies -914.508521 Eh
Sum of electronic and thermal Energies -914.489373 Eh
Sum of electronic and thermal Enthalpies -914.488428 Eh
Sum of electronic and thermal Free Energies -914.560278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 0.0067 0.0160 0.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0248 -94.0625 -102.8356 0.0395 0.0826 -0.1111

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