GENERAL INFO

Title: 000024522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -573.917099940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6626 3.4236 -0.0006 3.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6375 -74.4557 -72.4834 3.6994 -0.0037 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -573.917102190 Eh
Zero-point correction 0.171018 Eh
Thermal correction to Energy 0.181814 Eh
Thermal correction to Enthalpy 0.182758 Eh
Thermal correction to Gibbs Free Energy 0.134265 Eh
Sum of electronic and zero-point Energies -573.746084 Eh
Sum of electronic and thermal Energies -573.735289 Eh
Sum of electronic and thermal Enthalpies -573.734344 Eh
Sum of electronic and thermal Free Energies -573.782837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6124 3.4329 -0.0006 3.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6153 -74.4453 -72.4834 4.5089 -0.0039 -0.0008

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