GENERAL INFO

Title: 000078956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -606.685399236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 2.6867 -0.4297 2.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7428 -56.9857 -60.3320 0.8302 5.3251 -0.5592

JOB |

Energies

Energy Value Units
SCF Done: -606.685404667 Eh
Zero-point correction 0.108965 Eh
Thermal correction to Energy 0.119738 Eh
Thermal correction to Enthalpy 0.120682 Eh
Thermal correction to Gibbs Free Energy 0.071911 Eh
Sum of electronic and zero-point Energies -606.576439 Eh
Sum of electronic and thermal Energies -606.565666 Eh
Sum of electronic and thermal Enthalpies -606.564722 Eh
Sum of electronic and thermal Free Energies -606.613494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 2.7207 -0.0218 2.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5525 -56.7621 -60.6124 0.0301 5.2114 -0.0262

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