GENERAL INFO

Title: 000228433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O3
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: -458.540468810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9291 0.4321 -0.1911 1.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6542 -48.4358 -49.2186 -5.4764 1.4176 0.4303

JOB |

Energies

Energy Value Units
SCF Done: -458.540475798 Eh
Zero-point correction 0.131301 Eh
Thermal correction to Energy 0.140251 Eh
Thermal correction to Enthalpy 0.141196 Eh
Thermal correction to Gibbs Free Energy 0.096718 Eh
Sum of electronic and zero-point Energies -458.409175 Eh
Sum of electronic and thermal Energies -458.400224 Eh
Sum of electronic and thermal Enthalpies -458.399280 Eh
Sum of electronic and thermal Free Energies -458.443757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6560 -1.8596 -0.2396 1.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7087 -69.3523 -49.2822 -7.5302 -0.5926 -1.8367

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