GENERAL INFO

Title: 000138104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -535.841677775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1369 0.0392 -0.5762 1.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4421 -77.6836 -72.0874 0.0667 2.5754 -0.0873

JOB |

Energies

Energy Value Units
SCF Done: -535.841678413 Eh
Zero-point correction 0.164249 Eh
Thermal correction to Energy 0.174495 Eh
Thermal correction to Enthalpy 0.175439 Eh
Thermal correction to Gibbs Free Energy 0.127620 Eh
Sum of electronic and zero-point Energies -535.677430 Eh
Sum of electronic and thermal Energies -535.667184 Eh
Sum of electronic and thermal Enthalpies -535.666240 Eh
Sum of electronic and thermal Free Energies -535.714059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1494 0.0414 0.5507 1.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6944 -77.6849 -71.7362 0.0782 2.4965 0.0683

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