GENERAL INFO

Title: 000237334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144574
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: -608.846322233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.4593 0.0001 2.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5138 -62.6691 -71.6187 0.0001 4.8781 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -608.846319170 Eh
Zero-point correction 0.141277 Eh
Thermal correction to Energy 0.151847 Eh
Thermal correction to Enthalpy 0.152792 Eh
Thermal correction to Gibbs Free Energy 0.102839 Eh
Sum of electronic and zero-point Energies -608.705042 Eh
Sum of electronic and thermal Energies -608.694472 Eh
Sum of electronic and thermal Enthalpies -608.693528 Eh
Sum of electronic and thermal Free Energies -608.743480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 2.4593 2.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4783 -71.6543 -63.1978 4.7892 0.0000 0.0000

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