GENERAL INFO

Title: 000274887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169526
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: -765.563934193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7729 1.5344 -1.1722 7.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1121 -94.6958 -93.2566 -18.2801 -7.2162 1.8700

JOB |

Energies

Energy Value Units
SCF Done: -765.563885226 Eh
Zero-point correction 0.233538 Eh
Thermal correction to Energy 0.250579 Eh
Thermal correction to Enthalpy 0.251523 Eh
Thermal correction to Gibbs Free Energy 0.185700 Eh
Sum of electronic and zero-point Energies -765.330347 Eh
Sum of electronic and thermal Energies -765.313306 Eh
Sum of electronic and thermal Enthalpies -765.312362 Eh
Sum of electronic and thermal Free Energies -765.378185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8556 1.2417 -1.0308 7.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4760 -94.6093 -93.8605 -19.7408 -5.5621 3.0669

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