GENERAL INFO

Title: 000143613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77821
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: -386.752850879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9858 -1.4571 -0.9420 3.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3622 -54.9237 -53.5531 -4.5624 -2.1482 -1.6830

JOB |

Energies

Energy Value Units
SCF Done: -386.752801477 Eh
Zero-point correction 0.181358 Eh
Thermal correction to Energy 0.189493 Eh
Thermal correction to Enthalpy 0.190437 Eh
Thermal correction to Gibbs Free Energy 0.149118 Eh
Sum of electronic and zero-point Energies -386.571443 Eh
Sum of electronic and thermal Energies -386.563309 Eh
Sum of electronic and thermal Enthalpies -386.562365 Eh
Sum of electronic and thermal Free Energies -386.603684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7027 -1.9381 0.9293 3.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7107 -56.7549 -53.5030 5.3086 -1.7838 2.0298

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