GENERAL INFO

Title: 000097101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -462.822479773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8236 1.4806 -0.1547 1.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4419 -53.9715 -68.5214 -0.3976 -0.9295 0.3185

JOB |

Energies

Energy Value Units
SCF Done: -462.822444217 Eh
Zero-point correction 0.190106 Eh
Thermal correction to Energy 0.201022 Eh
Thermal correction to Enthalpy 0.201967 Eh
Thermal correction to Gibbs Free Energy 0.152845 Eh
Sum of electronic and zero-point Energies -462.632339 Eh
Sum of electronic and thermal Energies -462.621422 Eh
Sum of electronic and thermal Enthalpies -462.620478 Eh
Sum of electronic and thermal Free Energies -462.669599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9013 1.4178 -0.2694 1.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3847 -54.0784 -68.3219 0.3071 -1.3146 -0.5172

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