GENERAL INFO

Title: 000224166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.567036204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1885 1.2463 -0.1864 1.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6887 -88.8706 -100.8705 -4.6672 -1.5793 -2.6963

JOB |

Energies

Energy Value Units
SCF Done: -765.566994768 Eh
Zero-point correction 0.237062 Eh
Thermal correction to Energy 0.252214 Eh
Thermal correction to Enthalpy 0.253158 Eh
Thermal correction to Gibbs Free Energy 0.191983 Eh
Sum of electronic and zero-point Energies -765.329932 Eh
Sum of electronic and thermal Energies -765.314781 Eh
Sum of electronic and thermal Enthalpies -765.313837 Eh
Sum of electronic and thermal Free Energies -765.375012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1812 -1.2245 0.3022 1.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8864 -88.5961 -100.9524 -3.5470 3.6467 -2.2629

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