GENERAL INFO

Title: 000074371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42206
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: -573.863309739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2934 -0.5233 0.0005 0.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2293 -69.3762 -72.0580 6.7457 -0.3920 0.5684

JOB |

Energies

Energy Value Units
SCF Done: -573.863306407 Eh
Zero-point correction 0.173207 Eh
Thermal correction to Energy 0.183580 Eh
Thermal correction to Enthalpy 0.184524 Eh
Thermal correction to Gibbs Free Energy 0.137405 Eh
Sum of electronic and zero-point Energies -573.690099 Eh
Sum of electronic and thermal Energies -573.679727 Eh
Sum of electronic and thermal Enthalpies -573.678783 Eh
Sum of electronic and thermal Free Energies -573.725901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2977 -0.5209 0.0001 0.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3527 -69.3170 -72.0572 6.9193 -0.3725 0.5770

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