GENERAL INFO

Title: 000297220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189122
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: -612.205404136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2721 -1.1418 0.3195 2.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1226 -61.3470 -76.3935 -4.5707 -1.5213 -2.3334

JOB |

Energies

Energy Value Units
SCF Done: -612.205402966 Eh
Zero-point correction 0.190039 Eh
Thermal correction to Energy 0.203577 Eh
Thermal correction to Enthalpy 0.204521 Eh
Thermal correction to Gibbs Free Energy 0.147476 Eh
Sum of electronic and zero-point Energies -612.015364 Eh
Sum of electronic and thermal Energies -612.001826 Eh
Sum of electronic and thermal Enthalpies -612.000882 Eh
Sum of electronic and thermal Free Energies -612.057927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2715 -1.1351 -0.3479 2.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3624 -61.9681 -75.9932 4.8438 -0.9763 3.6009

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