GENERAL INFO

Title: 000011089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 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: -720.647054067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9939 0.8199 -0.0003 5.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7361 -82.4352 -77.1590 -9.7217 0.0043 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -720.647051275 Eh
Zero-point correction 0.113301 Eh
Thermal correction to Energy 0.124198 Eh
Thermal correction to Enthalpy 0.125142 Eh
Thermal correction to Gibbs Free Energy 0.075865 Eh
Sum of electronic and zero-point Energies -720.533750 Eh
Sum of electronic and thermal Energies -720.522854 Eh
Sum of electronic and thermal Enthalpies -720.521910 Eh
Sum of electronic and thermal Free Energies -720.571187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9848 -0.8738 -0.0003 5.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9060 -82.5995 -77.1589 -9.7409 -0.0043 0.0030

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