GENERAL INFO

Title: 000224830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O4
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: -764.383724230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4728 -0.6888 -2.9361 3.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6132 -101.7107 -87.6362 14.5279 19.8441 -1.5680

JOB |

Energies

Energy Value Units
SCF Done: -764.383726250 Eh
Zero-point correction 0.214973 Eh
Thermal correction to Energy 0.229870 Eh
Thermal correction to Enthalpy 0.230815 Eh
Thermal correction to Gibbs Free Energy 0.172127 Eh
Sum of electronic and zero-point Energies -764.168754 Eh
Sum of electronic and thermal Energies -764.153856 Eh
Sum of electronic and thermal Enthalpies -764.152912 Eh
Sum of electronic and thermal Free Energies -764.211599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5954 -2.7151 1.1616 3.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3658 -86.3975 -94.8837 -25.8285 -6.4902 -2.1636

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