GENERAL INFO

Title: 000077462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -424.814891717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8303 0.9114 -0.2238 1.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0229 -49.7135 -63.9983 1.3637 0.4869 -2.1433

JOB |

Energies

Energy Value Units
SCF Done: -424.814905124 Eh
Zero-point correction 0.184684 Eh
Thermal correction to Energy 0.195155 Eh
Thermal correction to Enthalpy 0.196100 Eh
Thermal correction to Gibbs Free Energy 0.148698 Eh
Sum of electronic and zero-point Energies -424.630221 Eh
Sum of electronic and thermal Energies -424.619750 Eh
Sum of electronic and thermal Enthalpies -424.618806 Eh
Sum of electronic and thermal Free Energies -424.666207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7994 0.9407 0.2145 1.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8850 -49.5716 -64.1005 -1.5592 0.5969 1.6653

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