GENERAL INFO

Title: 000249260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O6
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: -800.530404025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8199 -0.8275 1.4439 1.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1258 -85.6088 -92.8182 2.7759 -1.7830 5.1567

JOB |

Energies

Energy Value Units
SCF Done: -800.530381365 Eh
Zero-point correction 0.202611 Eh
Thermal correction to Energy 0.220042 Eh
Thermal correction to Enthalpy 0.220987 Eh
Thermal correction to Gibbs Free Energy 0.154580 Eh
Sum of electronic and zero-point Energies -800.327770 Eh
Sum of electronic and thermal Energies -800.310339 Eh
Sum of electronic and thermal Enthalpies -800.309395 Eh
Sum of electronic and thermal Free Energies -800.375801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9076 -0.7413 -1.4385 1.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2117 -86.3991 -91.8238 2.2956 -2.2714 -5.8953

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