GENERAL INFO

Title: 000222851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O3
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: -611.961706313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1662 -1.2513 0.0146 2.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8187 -81.5764 -76.6691 7.4746 -0.0829 0.0638

JOB |

Energies

Energy Value Units
SCF Done: -611.961707620 Eh
Zero-point correction 0.175873 Eh
Thermal correction to Energy 0.187695 Eh
Thermal correction to Enthalpy 0.188639 Eh
Thermal correction to Gibbs Free Energy 0.135221 Eh
Sum of electronic and zero-point Energies -611.785835 Eh
Sum of electronic and thermal Energies -611.774013 Eh
Sum of electronic and thermal Enthalpies -611.773069 Eh
Sum of electronic and thermal Free Energies -611.826487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1792 1.2286 -0.0003 2.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9973 -81.7325 -76.6684 -7.4215 0.0051 0.0081

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