GENERAL INFO

Title: 000076239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -613.158541413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1357 1.8705 0.0623 1.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1546 -75.5359 -78.8142 8.3087 0.2010 0.2667

JOB |

Energies

Energy Value Units
SCF Done: -613.158498367 Eh
Zero-point correction 0.197811 Eh
Thermal correction to Energy 0.211229 Eh
Thermal correction to Enthalpy 0.212173 Eh
Thermal correction to Gibbs Free Energy 0.156314 Eh
Sum of electronic and zero-point Energies -612.960687 Eh
Sum of electronic and thermal Energies -612.947270 Eh
Sum of electronic and thermal Enthalpies -612.946326 Eh
Sum of electronic and thermal Free Energies -613.002185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3152 1.8498 0.0113 1.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7566 -76.7113 -78.8279 -6.7013 0.0063 0.0252

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