GENERAL INFO

Title: 000070987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46651
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: -573.897402898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6336 -0.2935 0.0365 0.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8563 -70.1878 -72.3261 12.5577 -1.7446 -0.4666

JOB |

Energies

Energy Value Units
SCF Done: -573.897398136 Eh
Zero-point correction 0.170190 Eh
Thermal correction to Energy 0.182107 Eh
Thermal correction to Enthalpy 0.183051 Eh
Thermal correction to Gibbs Free Energy 0.131029 Eh
Sum of electronic and zero-point Energies -573.727208 Eh
Sum of electronic and thermal Energies -573.715291 Eh
Sum of electronic and thermal Enthalpies -573.714347 Eh
Sum of electronic and thermal Free Energies -573.766369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6456 0.2684 -0.0062 0.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9287 -68.9253 -72.4102 -13.2354 -0.0631 -0.0081

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