GENERAL INFO

Title: 000111680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -386.661359377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8199 0.9714 0.7511 3.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0913 -55.0943 -54.9729 -3.4043 -1.8461 -0.3124

JOB |

Energies

Energy Value Units
SCF Done: -386.661419734 Eh
Zero-point correction 0.179486 Eh
Thermal correction to Energy 0.188672 Eh
Thermal correction to Enthalpy 0.189616 Eh
Thermal correction to Gibbs Free Energy 0.145445 Eh
Sum of electronic and zero-point Energies -386.481933 Eh
Sum of electronic and thermal Energies -386.472747 Eh
Sum of electronic and thermal Enthalpies -386.471803 Eh
Sum of electronic and thermal Free Energies -386.515974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8357 0.8841 0.7985 3.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8662 -54.9552 -55.0333 -3.5053 -2.0424 -0.3244

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