GENERAL INFO

Title: 000187058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 4
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: -647.844004794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6031 2.4804 1.0234 3.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8428 -81.0804 -78.0898 -1.9671 2.7859 -1.8417

JOB |

Energies

Energy Value Units
SCF Done: -647.844014529 Eh
Zero-point correction 0.153286 Eh
Thermal correction to Energy 0.165182 Eh
Thermal correction to Enthalpy 0.166126 Eh
Thermal correction to Gibbs Free Energy 0.113217 Eh
Sum of electronic and zero-point Energies -647.690728 Eh
Sum of electronic and thermal Energies -647.678833 Eh
Sum of electronic and thermal Enthalpies -647.677889 Eh
Sum of electronic and thermal Free Energies -647.730798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5351 -2.5967 -0.8187 3.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7078 -81.2096 -77.6568 3.0262 -3.3452 -1.8174

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