GENERAL INFO

Title: 000257133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162036
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: -612.205501913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9953 3.0141 2.1073 3.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2970 -70.0369 -80.4347 5.7857 3.4226 -4.7093

JOB |

Energies

Energy Value Units
SCF Done: -612.205466168 Eh
Zero-point correction 0.192199 Eh
Thermal correction to Energy 0.204851 Eh
Thermal correction to Enthalpy 0.205795 Eh
Thermal correction to Gibbs Free Energy 0.152470 Eh
Sum of electronic and zero-point Energies -612.013267 Eh
Sum of electronic and thermal Energies -612.000615 Eh
Sum of electronic and thermal Enthalpies -611.999671 Eh
Sum of electronic and thermal Free Energies -612.052997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8067 -2.2899 2.9363 3.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2068 -79.5096 -72.6065 -5.7455 5.1341 4.1637

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