GENERAL INFO

Title: 000157969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -575.059864708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9188 -1.0553 -0.8308 1.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2682 -71.9975 -68.6335 -1.4207 -2.5898 -0.8082

JOB |

Energies

Energy Value Units
SCF Done: -575.059832753 Eh
Zero-point correction 0.192793 Eh
Thermal correction to Energy 0.205220 Eh
Thermal correction to Enthalpy 0.206164 Eh
Thermal correction to Gibbs Free Energy 0.153118 Eh
Sum of electronic and zero-point Energies -574.867040 Eh
Sum of electronic and thermal Energies -574.854613 Eh
Sum of electronic and thermal Enthalpies -574.853669 Eh
Sum of electronic and thermal Free Energies -574.906715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9108 1.0372 -0.8624 1.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6043 -71.8058 -68.9379 -1.5103 2.1432 0.9915

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