GENERAL INFO

Title: 000103619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 4
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: -612.183497993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9965 -1.4741 1.5747 2.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1570 -71.5847 -74.3238 -3.9856 -0.1428 2.5750

JOB |

Energies

Energy Value Units
SCF Done: -612.183495772 Eh
Zero-point correction 0.188964 Eh
Thermal correction to Energy 0.203362 Eh
Thermal correction to Enthalpy 0.204306 Eh
Thermal correction to Gibbs Free Energy 0.145169 Eh
Sum of electronic and zero-point Energies -611.994532 Eh
Sum of electronic and thermal Energies -611.980134 Eh
Sum of electronic and thermal Enthalpies -611.979190 Eh
Sum of electronic and thermal Free Energies -612.038327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9509 -1.6908 -1.4051 2.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0446 -72.4719 -73.5166 3.7631 -1.4248 -3.0375

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