GENERAL INFO

Title: 000270517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O5
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: -761.022683665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3631 2.4069 2.5849 3.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6389 -86.7984 -90.8190 -13.1386 -13.0060 -5.4505

JOB |

Energies

Energy Value Units
SCF Done: -761.022695807 Eh
Zero-point correction 0.162038 Eh
Thermal correction to Energy 0.175376 Eh
Thermal correction to Enthalpy 0.176320 Eh
Thermal correction to Gibbs Free Energy 0.118807 Eh
Sum of electronic and zero-point Energies -760.860658 Eh
Sum of electronic and thermal Energies -760.847320 Eh
Sum of electronic and thermal Enthalpies -760.846376 Eh
Sum of electronic and thermal Free Energies -760.903888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1165 2.9347 1.9949 3.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3351 -86.5772 -87.5179 -16.8179 -10.5918 -4.2990

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