GENERAL INFO

Title: 000012088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 3
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: -533.470208600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9608 3.1404 0.0022 3.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1930 -59.7671 -64.4059 -0.2141 -0.0115 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -533.470209217 Eh
Zero-point correction 0.121196 Eh
Thermal correction to Energy 0.130524 Eh
Thermal correction to Enthalpy 0.131468 Eh
Thermal correction to Gibbs Free Energy 0.085977 Eh
Sum of electronic and zero-point Energies -533.349013 Eh
Sum of electronic and thermal Energies -533.339685 Eh
Sum of electronic and thermal Enthalpies -533.338741 Eh
Sum of electronic and thermal Free Energies -533.384232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9917 3.1208 0.0022 3.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3988 -59.8488 -64.4059 -0.2869 -0.0117 -0.0040

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