GENERAL INFO

Title: 000230735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O8
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: -872.372755395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2709 1.0609 -2.2978 3.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7743 -73.5710 -87.9076 -8.0987 0.8152 1.4190

JOB |

Energies

Energy Value Units
SCF Done: -872.372728483 Eh
Zero-point correction 0.156672 Eh
Thermal correction to Energy 0.172389 Eh
Thermal correction to Enthalpy 0.173334 Eh
Thermal correction to Gibbs Free Energy 0.109313 Eh
Sum of electronic and zero-point Energies -872.216057 Eh
Sum of electronic and thermal Energies -872.200339 Eh
Sum of electronic and thermal Enthalpies -872.199395 Eh
Sum of electronic and thermal Free Energies -872.263416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4976 0.3894 2.2742 3.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5399 -76.8814 -86.4526 8.0208 -5.8577 -4.3285

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