GENERAL INFO

Title: 000142459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76369
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: -650.257223856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0823 1.4772 -0.1429 1.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6627 -72.0987 -71.7728 0.8694 9.4105 0.6559

JOB |

Energies

Energy Value Units
SCF Done: -650.257222991 Eh
Zero-point correction 0.197995 Eh
Thermal correction to Energy 0.210821 Eh
Thermal correction to Enthalpy 0.211765 Eh
Thermal correction to Gibbs Free Energy 0.157986 Eh
Sum of electronic and zero-point Energies -650.059228 Eh
Sum of electronic and thermal Energies -650.046402 Eh
Sum of electronic and thermal Enthalpies -650.045458 Eh
Sum of electronic and thermal Free Energies -650.099237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0871 -1.3086 -0.7000 1.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9319 -71.8224 -72.9134 4.6500 -8.7207 -0.3526

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