GENERAL INFO

Title: 000000553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -723.242859940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8255 -1.1354 0.5953 1.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1382 -78.6346 -80.9968 -0.3870 -0.5768 4.1165

JOB |

Energies

Energy Value Units
SCF Done: -723.242891844 Eh
Zero-point correction 0.170490 Eh
Thermal correction to Energy 0.184507 Eh
Thermal correction to Enthalpy 0.185451 Eh
Thermal correction to Gibbs Free Energy 0.126766 Eh
Sum of electronic and zero-point Energies -723.072402 Eh
Sum of electronic and thermal Energies -723.058385 Eh
Sum of electronic and thermal Enthalpies -723.057441 Eh
Sum of electronic and thermal Free Energies -723.116126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8265 -1.2348 0.3418 1.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0955 -83.8325 -75.7898 -0.1153 -0.7276 -1.4502

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