GENERAL INFO

Title: 000008742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8513
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: -648.070211967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5294 1.2482 -1.2996 3.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9148 -70.9723 -73.0632 7.1795 10.3413 1.1403

JOB |

Energies

Energy Value Units
SCF Done: -648.070188933 Eh
Zero-point correction 0.167984 Eh
Thermal correction to Energy 0.180059 Eh
Thermal correction to Enthalpy 0.181003 Eh
Thermal correction to Gibbs Free Energy 0.130004 Eh
Sum of electronic and zero-point Energies -647.902205 Eh
Sum of electronic and thermal Energies -647.890130 Eh
Sum of electronic and thermal Enthalpies -647.889186 Eh
Sum of electronic and thermal Free Energies -647.940185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5135 -1.4590 -1.1097 3.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3574 -71.6085 -73.4657 6.0934 -10.3194 -0.6015

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