GENERAL INFO

Title: 000294584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186118
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: -574.118489914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1166 0.0754 -0.4848 1.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6335 -69.1519 -66.5987 -1.0950 2.8281 -0.7297

JOB |

Energies

Energy Value Units
SCF Done: -574.118420674 Eh
Zero-point correction 0.185621 Eh
Thermal correction to Energy 0.197798 Eh
Thermal correction to Enthalpy 0.198742 Eh
Thermal correction to Gibbs Free Energy 0.145815 Eh
Sum of electronic and zero-point Energies -573.932800 Eh
Sum of electronic and thermal Energies -573.920623 Eh
Sum of electronic and thermal Enthalpies -573.919679 Eh
Sum of electronic and thermal Free Energies -573.972605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1055 -0.4734 0.2015 1.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4583 -66.7356 -69.1538 2.5513 -0.6750 -0.7476

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