GENERAL INFO

Title: 000069136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42651
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: -537.054425078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4774 2.3868 -0.2778 2.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4375 -65.7670 -72.5301 3.5191 1.4300 -2.7955

JOB |

Energies

Energy Value Units
SCF Done: -537.054459075 Eh
Zero-point correction 0.188030 Eh
Thermal correction to Energy 0.199595 Eh
Thermal correction to Enthalpy 0.200539 Eh
Thermal correction to Gibbs Free Energy 0.149076 Eh
Sum of electronic and zero-point Energies -536.866429 Eh
Sum of electronic and thermal Energies -536.854864 Eh
Sum of electronic and thermal Enthalpies -536.853920 Eh
Sum of electronic and thermal Free Energies -536.905383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7784 -1.3337 -1.9023 2.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4880 -73.4306 -66.9575 1.2095 0.7638 2.0488

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