GENERAL INFO

Title: 000013037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 2
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: -497.548458863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3775 -1.7962 -0.2253 2.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1787 -62.2724 -68.3081 -2.3527 -0.3641 0.7038

JOB |

Energies

Energy Value Units
SCF Done: -497.548465668 Eh
Zero-point correction 0.144341 Eh
Thermal correction to Energy 0.154092 Eh
Thermal correction to Enthalpy 0.155036 Eh
Thermal correction to Gibbs Free Energy 0.108451 Eh
Sum of electronic and zero-point Energies -497.404125 Eh
Sum of electronic and thermal Energies -497.394374 Eh
Sum of electronic and thermal Enthalpies -497.393429 Eh
Sum of electronic and thermal Free Energies -497.440015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3601 -1.8233 0.0039 2.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9036 -62.1795 -68.3892 -2.0792 -0.0212 0.0174

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