GENERAL INFO

Title: 000125403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 4
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: -612.201105775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1579 -1.0431 1.4736 3.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6985 -72.4628 -73.7877 -4.9040 0.7388 2.4484

JOB |

Energies

Energy Value Units
SCF Done: -612.201075657 Eh
Zero-point correction 0.189668 Eh
Thermal correction to Energy 0.203548 Eh
Thermal correction to Enthalpy 0.204492 Eh
Thermal correction to Gibbs Free Energy 0.145678 Eh
Sum of electronic and zero-point Energies -612.011407 Eh
Sum of electronic and thermal Energies -611.997528 Eh
Sum of electronic and thermal Enthalpies -611.996583 Eh
Sum of electronic and thermal Free Energies -612.055397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0241 -1.3772 -1.4809 3.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2520 -73.3857 -73.3034 3.9157 -0.4762 -2.7032

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