GENERAL INFO

Title: 000102603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81922
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: -424.785641452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0067 -3.5249 -0.5249 3.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0739 -60.7180 -61.4275 5.9565 1.4868 0.1216

JOB |

Energies

Energy Value Units
SCF Done: -424.785640783 Eh
Zero-point correction 0.183040 Eh
Thermal correction to Energy 0.193778 Eh
Thermal correction to Enthalpy 0.194722 Eh
Thermal correction to Gibbs Free Energy 0.146197 Eh
Sum of electronic and zero-point Energies -424.602600 Eh
Sum of electronic and thermal Energies -424.591863 Eh
Sum of electronic and thermal Enthalpies -424.590919 Eh
Sum of electronic and thermal Free Energies -424.639444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1108 3.6854 0.3428 3.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5785 -62.8502 -61.2734 -4.1937 -1.4930 0.2703

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