GENERAL INFO

Title: 000101093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 3
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: -498.955021957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5105 -3.3761 -0.0209 3.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7444 -64.2253 -60.5175 2.2622 0.0749 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -498.955021945 Eh
Zero-point correction 0.179664 Eh
Thermal correction to Energy 0.192062 Eh
Thermal correction to Enthalpy 0.193006 Eh
Thermal correction to Gibbs Free Energy 0.139508 Eh
Sum of electronic and zero-point Energies -498.775357 Eh
Sum of electronic and thermal Energies -498.762960 Eh
Sum of electronic and thermal Enthalpies -498.762016 Eh
Sum of electronic and thermal Free Energies -498.815514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5151 -3.3755 0.0122 3.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6445 -64.5642 -60.5175 -1.9747 0.0538 0.0053

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