GENERAL INFO

Title: 000061590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44777
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: -612.177388799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6581 5.0689 0.4679 5.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8840 -78.8078 -74.7762 3.1521 -4.2794 4.3761

JOB |

Energies

Energy Value Units
SCF Done: -612.177350214 Eh
Zero-point correction 0.188105 Eh
Thermal correction to Energy 0.201578 Eh
Thermal correction to Enthalpy 0.202522 Eh
Thermal correction to Gibbs Free Energy 0.143396 Eh
Sum of electronic and zero-point Energies -611.989245 Eh
Sum of electronic and thermal Energies -611.975773 Eh
Sum of electronic and thermal Enthalpies -611.974828 Eh
Sum of electronic and thermal Free Energies -612.033954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0996 -3.6368 -3.4511 5.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3615 -81.0671 -73.5260 -6.5799 0.4757 -1.5102

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