GENERAL INFO

Title: 000227807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O4
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: -574.166858938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0789 0.6188 0.2316 0.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2560 -69.0401 -72.0727 -0.0222 2.0651 6.8890

JOB |

Energies

Energy Value Units
SCF Done: -574.166854485 Eh
Zero-point correction 0.184766 Eh
Thermal correction to Energy 0.197492 Eh
Thermal correction to Enthalpy 0.198436 Eh
Thermal correction to Gibbs Free Energy 0.144371 Eh
Sum of electronic and zero-point Energies -573.982089 Eh
Sum of electronic and thermal Energies -573.969362 Eh
Sum of electronic and thermal Enthalpies -573.968418 Eh
Sum of electronic and thermal Free Energies -574.022483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1363 0.5809 0.2952 0.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7217 -70.7849 -69.8880 -0.1171 3.1502 7.1566

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