GENERAL INFO

Title: 000187283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111745
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: -573.913474803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5441 1.0068 0.9989 2.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9974 -69.1448 -73.2977 5.0431 0.9119 1.2091

JOB |

Energies

Energy Value Units
SCF Done: -573.913492637 Eh
Zero-point correction 0.172122 Eh
Thermal correction to Energy 0.183382 Eh
Thermal correction to Enthalpy 0.184326 Eh
Thermal correction to Gibbs Free Energy 0.133784 Eh
Sum of electronic and zero-point Energies -573.741371 Eh
Sum of electronic and thermal Energies -573.730111 Eh
Sum of electronic and thermal Enthalpies -573.729166 Eh
Sum of electronic and thermal Free Energies -573.779708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5799 -1.0116 -0.9361 2.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3710 -68.0192 -73.5373 -5.5096 0.3755 0.5505

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