GENERAL INFO

Title: 000163040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -650.181004554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6804 -1.4959 2.1668 3.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5995 -79.3931 -74.3340 0.6591 -3.0192 5.7476

JOB |

Energies

Energy Value Units
SCF Done: -650.181015773 Eh
Zero-point correction 0.197859 Eh
Thermal correction to Energy 0.210430 Eh
Thermal correction to Enthalpy 0.211374 Eh
Thermal correction to Gibbs Free Energy 0.159294 Eh
Sum of electronic and zero-point Energies -649.983157 Eh
Sum of electronic and thermal Energies -649.970586 Eh
Sum of electronic and thermal Enthalpies -649.969642 Eh
Sum of electronic and thermal Free Energies -650.021721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7069 1.4437 -2.1689 3.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4183 -78.7562 -74.8885 -0.4575 2.8195 6.0672

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