GENERAL INFO

Title: 000230415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140828
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: -612.205351553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2872 0.0892 0.7507 1.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6199 -67.8617 -71.5917 1.4369 -0.4516 -1.5283

JOB |

Energies

Energy Value Units
SCF Done: -612.205354873 Eh
Zero-point correction 0.190669 Eh
Thermal correction to Energy 0.204151 Eh
Thermal correction to Enthalpy 0.205095 Eh
Thermal correction to Gibbs Free Energy 0.148743 Eh
Sum of electronic and zero-point Energies -612.014686 Eh
Sum of electronic and thermal Energies -612.001204 Eh
Sum of electronic and thermal Enthalpies -612.000260 Eh
Sum of electronic and thermal Free Energies -612.056612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2857 0.0462 -0.7573 1.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6992 -67.5102 -71.7358 -1.4135 0.3099 -1.4310

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