GENERAL INFO

Title: 000076993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48353
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: -573.863511803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6588 1.6102 1.4255 2.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0941 -71.3340 -69.2083 4.6763 0.3866 -2.9117

JOB |

Energies

Energy Value Units
SCF Done: -573.863504268 Eh
Zero-point correction 0.169485 Eh
Thermal correction to Energy 0.181440 Eh
Thermal correction to Enthalpy 0.182384 Eh
Thermal correction to Gibbs Free Energy 0.128684 Eh
Sum of electronic and zero-point Energies -573.694020 Eh
Sum of electronic and thermal Energies -573.682065 Eh
Sum of electronic and thermal Enthalpies -573.681121 Eh
Sum of electronic and thermal Free Energies -573.734820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6109 1.8961 1.0895 2.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7966 -72.5902 -68.0329 4.2857 -0.8561 -2.2238

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