GENERAL INFO

Title: 000110718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88892
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: -536.986661674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5686 1.7848 0.9937 2.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9633 -60.9448 -65.7428 -1.5695 -2.1738 -3.0491

JOB |

Energies

Energy Value Units
SCF Done: -536.986652802 Eh
Zero-point correction 0.186253 Eh
Thermal correction to Energy 0.198267 Eh
Thermal correction to Enthalpy 0.199212 Eh
Thermal correction to Gibbs Free Energy 0.145931 Eh
Sum of electronic and zero-point Energies -536.800400 Eh
Sum of electronic and thermal Energies -536.788385 Eh
Sum of electronic and thermal Enthalpies -536.787441 Eh
Sum of electronic and thermal Free Energies -536.840722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5781 -1.9061 -0.7264 2.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2127 -61.9823 -64.6654 1.4056 1.8639 -3.5386

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