GENERAL INFO

Title: 000090353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -724.190111097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5784 3.7833 0.0006 5.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4279 -86.6291 -80.1197 1.9444 0.0002 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -724.190095273 Eh
Zero-point correction 0.177749 Eh
Thermal correction to Energy 0.191957 Eh
Thermal correction to Enthalpy 0.192901 Eh
Thermal correction to Gibbs Free Energy 0.135782 Eh
Sum of electronic and zero-point Energies -724.012346 Eh
Sum of electronic and thermal Energies -723.998139 Eh
Sum of electronic and thermal Enthalpies -723.997194 Eh
Sum of electronic and thermal Free Energies -724.054313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6441 3.7200 0.0006 5.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9673 -87.1010 -80.1194 2.6269 0.0002 0.0008

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