GENERAL INFO

Title: 000226315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O5
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: -724.193176062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4269 5.4387 -1.8338 5.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0692 -76.9046 -84.4507 6.8512 7.8739 -1.7222

JOB |

Energies

Energy Value Units
SCF Done: -724.193180194 Eh
Zero-point correction 0.178672 Eh
Thermal correction to Energy 0.192699 Eh
Thermal correction to Enthalpy 0.193644 Eh
Thermal correction to Gibbs Free Energy 0.136518 Eh
Sum of electronic and zero-point Energies -724.014508 Eh
Sum of electronic and thermal Energies -724.000481 Eh
Sum of electronic and thermal Enthalpies -723.999537 Eh
Sum of electronic and thermal Free Energies -724.056663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4741 -5.3988 1.9372 5.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4891 -77.2302 -84.2763 -7.9265 -7.8053 -1.5819

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