GENERAL INFO

Title: 000024923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 5
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: -648.073456965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7559 -1.5974 0.0012 2.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9527 -83.6754 -69.4297 -8.3641 0.0241 0.0157

JOB |

Energies

Energy Value Units
SCF Done: -648.073456899 Eh
Zero-point correction 0.166426 Eh
Thermal correction to Energy 0.179999 Eh
Thermal correction to Enthalpy 0.180943 Eh
Thermal correction to Gibbs Free Energy 0.123529 Eh
Sum of electronic and zero-point Energies -647.907031 Eh
Sum of electronic and thermal Energies -647.893458 Eh
Sum of electronic and thermal Enthalpies -647.892514 Eh
Sum of electronic and thermal Free Energies -647.949928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7565 1.5968 0.0019 2.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4118 -83.6629 -69.4297 8.1470 -0.0059 -0.0079

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