GENERAL INFO

Title: 000299566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O5
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: -608.781555776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2026 -2.0798 -2.2073 3.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0263 -67.8656 -68.7828 6.9040 -4.1398 3.2782

JOB |

Energies

Energy Value Units
SCF Done: -608.781546725 Eh
Zero-point correction 0.137473 Eh
Thermal correction to Energy 0.149847 Eh
Thermal correction to Enthalpy 0.150792 Eh
Thermal correction to Gibbs Free Energy 0.096686 Eh
Sum of electronic and zero-point Energies -608.644074 Eh
Sum of electronic and thermal Energies -608.631699 Eh
Sum of electronic and thermal Enthalpies -608.630755 Eh
Sum of electronic and thermal Free Energies -608.684861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 0.0133 -3.0394 3.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6615 -71.8259 -65.2682 7.3174 0.0237 -0.0145

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