GENERAL INFO

Title: 000282998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O5
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: -723.017078729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1008 -2.1265 1.8311 3.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4674 -76.9954 -82.0396 -5.4786 -4.7997 4.6989

JOB |

Energies

Energy Value Units
SCF Done: -723.017052569 Eh
Zero-point correction 0.157107 Eh
Thermal correction to Energy 0.170067 Eh
Thermal correction to Enthalpy 0.171011 Eh
Thermal correction to Gibbs Free Energy 0.117101 Eh
Sum of electronic and zero-point Energies -722.859945 Eh
Sum of electronic and thermal Energies -722.846985 Eh
Sum of electronic and thermal Enthalpies -722.846041 Eh
Sum of electronic and thermal Free Energies -722.899951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0673 -2.2339 1.7197 3.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0167 -77.6698 -82.7718 -5.0169 -4.3401 4.1847

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