GENERAL INFO

Title: 000075006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -688.238505594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8810 1.3513 0.3353 6.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0827 -75.6402 -81.7972 17.2851 6.4252 -0.6767

JOB |

Energies

Energy Value Units
SCF Done: -688.238451085 Eh
Zero-point correction 0.201195 Eh
Thermal correction to Energy 0.216093 Eh
Thermal correction to Enthalpy 0.217038 Eh
Thermal correction to Gibbs Free Energy 0.159394 Eh
Sum of electronic and zero-point Energies -688.037256 Eh
Sum of electronic and thermal Energies -688.022358 Eh
Sum of electronic and thermal Enthalpies -688.021414 Eh
Sum of electronic and thermal Free Energies -688.079057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9513 0.9902 -0.3569 6.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5702 -73.5602 -81.8868 -16.9387 5.4949 1.0260

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