GENERAL INFO

Title: 000283928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177901
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: -765.598246572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1252 5.8727 1.3650 6.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9211 -107.6241 -89.1134 4.4422 -4.7825 -2.9589

JOB |

Energies

Energy Value Units
SCF Done: -765.598215461 Eh
Zero-point correction 0.238036 Eh
Thermal correction to Energy 0.252251 Eh
Thermal correction to Enthalpy 0.253196 Eh
Thermal correction to Gibbs Free Energy 0.197214 Eh
Sum of electronic and zero-point Energies -765.360180 Eh
Sum of electronic and thermal Energies -765.345964 Eh
Sum of electronic and thermal Enthalpies -765.345020 Eh
Sum of electronic and thermal Free Energies -765.401002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0572 -5.9558 0.9432 6.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8635 -108.2696 -88.8395 3.6700 5.1353 1.8560

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