GENERAL INFO

Title: 000235717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6O3
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: -533.454513855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0740 -0.4641 -0.0001 3.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9763 -63.5149 -63.9986 15.7145 0.0052 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -533.454516966 Eh
Zero-point correction 0.121966 Eh
Thermal correction to Energy 0.130561 Eh
Thermal correction to Enthalpy 0.131505 Eh
Thermal correction to Gibbs Free Energy 0.088463 Eh
Sum of electronic and zero-point Energies -533.332551 Eh
Sum of electronic and thermal Energies -533.323956 Eh
Sum of electronic and thermal Enthalpies -533.323012 Eh
Sum of electronic and thermal Free Energies -533.366054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0794 0.4265 0.0001 3.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6265 -63.8926 -63.9986 -15.6713 -0.0052 -0.0019

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