GENERAL INFO

Title: 000095118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61240
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: -612.179105144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 2.6333 -0.0001 2.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4412 -61.5463 -76.2020 -0.0013 8.1027 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -612.179110290 Eh
Zero-point correction 0.189253 Eh
Thermal correction to Energy 0.203300 Eh
Thermal correction to Enthalpy 0.204245 Eh
Thermal correction to Gibbs Free Energy 0.146647 Eh
Sum of electronic and zero-point Energies -611.989857 Eh
Sum of electronic and thermal Energies -611.975810 Eh
Sum of electronic and thermal Enthalpies -611.974866 Eh
Sum of electronic and thermal Free Energies -612.032463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.6332 -0.0001 2.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1061 -62.1457 -76.5374 0.0003 -7.9120 -0.0002

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