GENERAL INFO

Title: 000232064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139505
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: -765.589906380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1958 -1.0622 0.0126 6.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5012 -73.7926 -96.9523 -6.6557 1.7815 -2.3851

JOB |

Energies

Energy Value Units
SCF Done: -765.589946335 Eh
Zero-point correction 0.235359 Eh
Thermal correction to Energy 0.252186 Eh
Thermal correction to Enthalpy 0.253130 Eh
Thermal correction to Gibbs Free Energy 0.189812 Eh
Sum of electronic and zero-point Energies -765.354588 Eh
Sum of electronic and thermal Energies -765.337761 Eh
Sum of electronic and thermal Enthalpies -765.336817 Eh
Sum of electronic and thermal Free Energies -765.400134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9820 -1.9311 0.0556 6.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4855 -75.5989 -97.2264 -8.3023 -0.2228 0.0013

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