GENERAL INFO

Title: 000084948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54556
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: -612.202427624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1166 -0.0001 0.0000 0.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8714 -75.1210 -77.5696 -0.0015 0.0005 7.8658

JOB |

Energies

Energy Value Units
SCF Done: -612.202430156 Eh
Zero-point correction 0.194641 Eh
Thermal correction to Energy 0.205946 Eh
Thermal correction to Enthalpy 0.206890 Eh
Thermal correction to Gibbs Free Energy 0.157687 Eh
Sum of electronic and zero-point Energies -612.007790 Eh
Sum of electronic and thermal Energies -611.996484 Eh
Sum of electronic and thermal Enthalpies -611.995540 Eh
Sum of electronic and thermal Free Energies -612.044744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1166 -0.0001 0.0000 0.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8723 -74.9402 -77.7501 -0.0002 0.0000 7.8356

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