GENERAL INFO

Title: 000298130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O3
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: -572.720311290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3760 5.2425 -0.7837 6.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6810 -70.0219 -70.3432 5.4600 -1.4063 0.6123

JOB |

Energies

Energy Value Units
SCF Done: -572.720310707 Eh
Zero-point correction 0.150445 Eh
Thermal correction to Energy 0.160189 Eh
Thermal correction to Enthalpy 0.161133 Eh
Thermal correction to Gibbs Free Energy 0.115409 Eh
Sum of electronic and zero-point Energies -572.569865 Eh
Sum of electronic and thermal Energies -572.560122 Eh
Sum of electronic and thermal Enthalpies -572.559177 Eh
Sum of electronic and thermal Free Energies -572.604902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2585 5.3137 0.8016 6.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4165 -70.3596 -70.3603 -5.3925 -1.4052 -0.6898

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