GENERAL INFO

Title: 000282449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191239
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: -765.627938426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2700 -0.9228 1.7622 2.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4162 -89.5626 -92.5315 3.5896 -5.3175 1.8972

JOB |

Energies

Energy Value Units
SCF Done: -765.627978356 Eh
Zero-point correction 0.236483 Eh
Thermal correction to Energy 0.252228 Eh
Thermal correction to Enthalpy 0.253172 Eh
Thermal correction to Gibbs Free Energy 0.192581 Eh
Sum of electronic and zero-point Energies -765.391496 Eh
Sum of electronic and thermal Energies -765.375750 Eh
Sum of electronic and thermal Enthalpies -765.374806 Eh
Sum of electronic and thermal Free Energies -765.435397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1437 -0.8654 -1.8053 2.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7023 -89.2945 -93.5242 -3.2327 -5.0172 -1.9742

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