GENERAL INFO

Title: 000277499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O4
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: -647.825768270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4096 -1.4449 -3.6784 6.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8657 -78.2988 -73.6336 0.8621 0.0906 2.9851

JOB |

Energies

Energy Value Units
SCF Done: -647.825767627 Eh
Zero-point correction 0.153420 Eh
Thermal correction to Energy 0.163753 Eh
Thermal correction to Enthalpy 0.164698 Eh
Thermal correction to Gibbs Free Energy 0.117535 Eh
Sum of electronic and zero-point Energies -647.672347 Eh
Sum of electronic and thermal Energies -647.662014 Eh
Sum of electronic and thermal Enthalpies -647.661070 Eh
Sum of electronic and thermal Free Energies -647.708233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3097 -1.9461 -3.5919 6.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8956 -78.2958 -73.5641 0.9831 0.2217 3.1724

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