GENERAL INFO

Title: 000139709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74238
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: -386.755469057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2031 0.0004 1.6405 3.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8315 -52.2600 -54.1961 0.0013 4.2394 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -386.755498726 Eh
Zero-point correction 0.183023 Eh
Thermal correction to Energy 0.190626 Eh
Thermal correction to Enthalpy 0.191570 Eh
Thermal correction to Gibbs Free Energy 0.150784 Eh
Sum of electronic and zero-point Energies -386.572476 Eh
Sum of electronic and thermal Energies -386.564873 Eh
Sum of electronic and thermal Enthalpies -386.563928 Eh
Sum of electronic and thermal Free Energies -386.604715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2414 0.0000 -1.5638 3.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2796 -52.2596 -53.9293 -0.0001 3.9935 0.0000

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