GENERAL INFO

Title: 000170451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102407
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: -650.215560018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2509 -2.3536 -0.1888 3.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5123 -80.0458 -83.9182 9.3821 7.6715 -4.2375

JOB |

Energies

Energy Value Units
SCF Done: -650.215566744 Eh
Zero-point correction 0.197188 Eh
Thermal correction to Energy 0.210641 Eh
Thermal correction to Enthalpy 0.211585 Eh
Thermal correction to Gibbs Free Energy 0.157234 Eh
Sum of electronic and zero-point Energies -650.018378 Eh
Sum of electronic and thermal Energies -650.004926 Eh
Sum of electronic and thermal Enthalpies -650.003982 Eh
Sum of electronic and thermal Free Energies -650.058332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2231 -2.2669 -0.7487 3.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7017 -82.4853 -80.1081 -12.8792 3.7250 4.0457

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