GENERAL INFO

Title: 000081433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -537.060071435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4713 1.4140 1.1962 6.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9252 -75.8317 -62.2258 -0.2589 1.3440 -0.5140

JOB |

Energies

Energy Value Units
SCF Done: -537.060088217 Eh
Zero-point correction 0.186958 Eh
Thermal correction to Energy 0.198417 Eh
Thermal correction to Enthalpy 0.199361 Eh
Thermal correction to Gibbs Free Energy 0.149639 Eh
Sum of electronic and zero-point Energies -536.873130 Eh
Sum of electronic and thermal Energies -536.861671 Eh
Sum of electronic and thermal Enthalpies -536.860727 Eh
Sum of electronic and thermal Free Energies -536.910449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4666 -1.4937 -1.1220 6.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1631 -75.8780 -62.1432 -0.0117 -1.1571 -0.3761

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