GENERAL INFO

Title: 000168841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -684.917299881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6497 1.1852 0.4114 2.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5650 -68.8324 -76.8380 2.3509 2.1458 -6.8931

JOB |

Energies

Energy Value Units
SCF Done: -684.917263465 Eh
Zero-point correction 0.152474 Eh
Thermal correction to Energy 0.163488 Eh
Thermal correction to Enthalpy 0.164432 Eh
Thermal correction to Gibbs Free Energy 0.115011 Eh
Sum of electronic and zero-point Energies -684.764790 Eh
Sum of electronic and thermal Energies -684.753775 Eh
Sum of electronic and thermal Enthalpies -684.752831 Eh
Sum of electronic and thermal Free Energies -684.802253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5254 -1.3135 -0.4930 2.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4411 -68.4920 -76.5118 -2.3247 -2.8150 -6.6203

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