GENERAL INFO

Title: 000243612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O6
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: -762.479532066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0041 -0.0028 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8324 -88.7778 -75.9304 17.0671 -13.5794 4.2282

JOB |

Energies

Energy Value Units
SCF Done: -762.479441415 Eh
Zero-point correction 0.199287 Eh
Thermal correction to Energy 0.214406 Eh
Thermal correction to Enthalpy 0.215350 Eh
Thermal correction to Gibbs Free Energy 0.153638 Eh
Sum of electronic and zero-point Energies -762.280154 Eh
Sum of electronic and thermal Energies -762.265035 Eh
Sum of electronic and thermal Enthalpies -762.264091 Eh
Sum of electronic and thermal Free Energies -762.325803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0005 0.0050 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8075 -85.0428 -79.6955 -21.0474 -4.4049 -8.0765

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