GENERAL INFO

Title: 000089695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57886
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: -650.205887272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0518 -1.0947 0.8086 1.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6818 -71.9669 -78.5304 0.8304 7.5394 -6.5625

JOB |

Energies

Energy Value Units
SCF Done: -650.205886816 Eh
Zero-point correction 0.196619 Eh
Thermal correction to Energy 0.210304 Eh
Thermal correction to Enthalpy 0.211248 Eh
Thermal correction to Gibbs Free Energy 0.155487 Eh
Sum of electronic and zero-point Energies -650.009268 Eh
Sum of electronic and thermal Energies -649.995583 Eh
Sum of electronic and thermal Enthalpies -649.994639 Eh
Sum of electronic and thermal Free Energies -650.050400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0345 -1.0722 -0.8392 1.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6451 -72.5199 -78.9115 -0.2006 6.5384 7.3463

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