GENERAL INFO

Title: 000143293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75712
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: -386.752011599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9974 1.9535 -0.0005 3.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3860 -56.0745 -52.3919 -5.6949 0.0013 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -386.752028358 Eh
Zero-point correction 0.183595 Eh
Thermal correction to Energy 0.191126 Eh
Thermal correction to Enthalpy 0.192070 Eh
Thermal correction to Gibbs Free Energy 0.151933 Eh
Sum of electronic and zero-point Energies -386.568433 Eh
Sum of electronic and thermal Energies -386.560902 Eh
Sum of electronic and thermal Enthalpies -386.559958 Eh
Sum of electronic and thermal Free Energies -386.600095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0438 1.8806 0.0005 3.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9108 -55.8488 -52.3916 5.7007 0.0014 -0.0009

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