GENERAL INFO

Title: 000170683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102265
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: -537.039049076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0723 2.2570 0.8003 2.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2060 -61.2021 -68.7281 -2.1469 12.3353 -4.4982

JOB |

Energies

Energy Value Units
SCF Done: -537.039076953 Eh
Zero-point correction 0.183073 Eh
Thermal correction to Energy 0.196454 Eh
Thermal correction to Enthalpy 0.197398 Eh
Thermal correction to Gibbs Free Energy 0.142049 Eh
Sum of electronic and zero-point Energies -536.856004 Eh
Sum of electronic and thermal Energies -536.842623 Eh
Sum of electronic and thermal Enthalpies -536.841679 Eh
Sum of electronic and thermal Free Energies -536.897028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7612 -2.4856 0.3564 2.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7787 -63.2537 -70.3645 -1.7538 -13.1897 3.6482

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