GENERAL INFO

Title: 000080106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 1
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: -423.583473602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0693 -1.5912 0.4327 1.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0151 -58.8263 -61.2263 -4.4408 1.5057 -0.0346

JOB |

Energies

Energy Value Units
SCF Done: -423.583494101 Eh
Zero-point correction 0.163403 Eh
Thermal correction to Energy 0.172566 Eh
Thermal correction to Enthalpy 0.173511 Eh
Thermal correction to Gibbs Free Energy 0.128953 Eh
Sum of electronic and zero-point Energies -423.420091 Eh
Sum of electronic and thermal Energies -423.410928 Eh
Sum of electronic and thermal Enthalpies -423.409984 Eh
Sum of electronic and thermal Free Energies -423.454541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0448 1.5994 -0.4042 1.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6773 -58.1239 -61.1880 4.6953 -1.4703 -0.1649

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