GENERAL INFO

Title: 000007559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4303
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: -498.763043224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3561 -1.5885 -0.0769 1.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6564 -65.6763 -62.6960 -3.3284 0.6629 -0.1320

JOB |

Energies

Energy Value Units
SCF Done: -498.763053038 Eh
Zero-point correction 0.167546 Eh
Thermal correction to Energy 0.178134 Eh
Thermal correction to Enthalpy 0.179078 Eh
Thermal correction to Gibbs Free Energy 0.129067 Eh
Sum of electronic and zero-point Energies -498.595507 Eh
Sum of electronic and thermal Energies -498.584920 Eh
Sum of electronic and thermal Enthalpies -498.583975 Eh
Sum of electronic and thermal Free Energies -498.633986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2327 -1.5897 -0.2748 1.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2860 -64.8451 -62.7286 -3.8333 -0.0372 -0.1782

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