GENERAL INFO

Title: 000231700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139844
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: -612.216123610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6324 0.6985 2.0597 2.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8625 -66.8656 -75.7554 2.3253 -4.1633 -1.1005

JOB |

Energies

Energy Value Units
SCF Done: -612.216135411 Eh
Zero-point correction 0.192943 Eh
Thermal correction to Energy 0.204444 Eh
Thermal correction to Enthalpy 0.205389 Eh
Thermal correction to Gibbs Free Energy 0.153956 Eh
Sum of electronic and zero-point Energies -612.023193 Eh
Sum of electronic and thermal Energies -612.011691 Eh
Sum of electronic and thermal Enthalpies -612.010747 Eh
Sum of electronic and thermal Free Energies -612.062180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3877 0.9264 -2.0302 2.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9037 -67.2010 -76.6036 -2.0260 -3.2088 1.7801

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