GENERAL INFO

Title: 000107246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 2
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: -461.810605639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1964 2.7810 -2.6082 3.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3490 -58.9800 -61.5201 -6.6392 0.4915 2.9847

JOB |

Energies

Energy Value Units
SCF Done: -461.810579112 Eh
Zero-point correction 0.184854 Eh
Thermal correction to Energy 0.194076 Eh
Thermal correction to Enthalpy 0.195020 Eh
Thermal correction to Gibbs Free Energy 0.150605 Eh
Sum of electronic and zero-point Energies -461.625725 Eh
Sum of electronic and thermal Energies -461.616503 Eh
Sum of electronic and thermal Enthalpies -461.615559 Eh
Sum of electronic and thermal Free Energies -461.659974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2972 2.5692 -2.7720 3.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7299 -58.4305 -61.8924 -6.6996 1.1108 2.7156

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