GENERAL INFO

Title: 000066581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39319
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: -573.856886697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3887 0.0266 0.2545 4.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1891 -59.8117 -70.1402 5.7979 -5.2944 2.1615

JOB |

Energies

Energy Value Units
SCF Done: -573.856891292 Eh
Zero-point correction 0.169732 Eh
Thermal correction to Energy 0.181831 Eh
Thermal correction to Enthalpy 0.182775 Eh
Thermal correction to Gibbs Free Energy 0.131587 Eh
Sum of electronic and zero-point Energies -573.687159 Eh
Sum of electronic and thermal Energies -573.675060 Eh
Sum of electronic and thermal Enthalpies -573.674116 Eh
Sum of electronic and thermal Free Energies -573.725305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3743 0.3131 -0.3083 4.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0401 -60.9807 -70.0930 -7.4149 5.0133 2.9754

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