GENERAL INFO

Title: 000097870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -574.170338941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.1021 0.0019 0.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6539 -59.5859 -74.6689 0.0292 -2.0281 0.2644

JOB |

Energies

Energy Value Units
SCF Done: -574.170371776 Eh
Zero-point correction 0.185334 Eh
Thermal correction to Energy 0.198004 Eh
Thermal correction to Enthalpy 0.198948 Eh
Thermal correction to Gibbs Free Energy 0.145026 Eh
Sum of electronic and zero-point Energies -573.985038 Eh
Sum of electronic and thermal Energies -573.972368 Eh
Sum of electronic and thermal Enthalpies -573.971424 Eh
Sum of electronic and thermal Free Energies -574.025346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0017 -0.1020 0.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4459 -74.8766 -59.5846 -0.8558 0.0185 0.2773

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