GENERAL INFO

Title: 000245564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O4
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: -612.228283241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9337 -1.3600 1.9736 3.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5910 -68.6467 -72.7569 5.6435 -5.2681 5.1617

JOB |

Energies

Energy Value Units
SCF Done: -612.228361590 Eh
Zero-point correction 0.194391 Eh
Thermal correction to Energy 0.205899 Eh
Thermal correction to Enthalpy 0.206843 Eh
Thermal correction to Gibbs Free Energy 0.156491 Eh
Sum of electronic and zero-point Energies -612.033970 Eh
Sum of electronic and thermal Energies -612.022463 Eh
Sum of electronic and thermal Enthalpies -612.021519 Eh
Sum of electronic and thermal Free Energies -612.071871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1468 0.9575 1.9896 3.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5058 -66.5086 -73.0081 5.1579 6.2331 -4.0303

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