GENERAL INFO

Title: 000069709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49736
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: -573.908716279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0255 0.0529 -0.2514 6.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9993 -65.4452 -72.5163 1.3348 -0.5067 -0.4976

JOB |

Energies

Energy Value Units
SCF Done: -573.908719307 Eh
Zero-point correction 0.170356 Eh
Thermal correction to Energy 0.181467 Eh
Thermal correction to Enthalpy 0.182411 Eh
Thermal correction to Gibbs Free Energy 0.133730 Eh
Sum of electronic and zero-point Energies -573.738363 Eh
Sum of electronic and thermal Energies -573.727253 Eh
Sum of electronic and thermal Enthalpies -573.726308 Eh
Sum of electronic and thermal Free Energies -573.774989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9948 0.6631 0.0120 6.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2004 -65.6281 -72.5113 1.2892 0.0191 -0.0230

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