GENERAL INFO

Title: 000008785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -498.767047008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7327 -0.0007 -1.4845 2.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5831 -57.7136 -67.8850 -0.0026 -7.0099 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -498.767048863 Eh
Zero-point correction 0.166747 Eh
Thermal correction to Energy 0.175791 Eh
Thermal correction to Enthalpy 0.176735 Eh
Thermal correction to Gibbs Free Energy 0.130964 Eh
Sum of electronic and zero-point Energies -498.600302 Eh
Sum of electronic and thermal Energies -498.591258 Eh
Sum of electronic and thermal Enthalpies -498.590314 Eh
Sum of electronic and thermal Free Energies -498.636085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7159 0.0025 1.5039 2.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9725 -57.7135 -68.0849 -0.0116 -6.7851 -0.0142

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