GENERAL INFO

Title: 000015196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12630
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: -461.872281745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7373 0.6319 1.7107 2.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8289 -58.4867 -63.4270 -2.4145 -4.1193 -3.2685

JOB |

Energies

Energy Value Units
SCF Done: -461.872280715 Eh
Zero-point correction 0.180315 Eh
Thermal correction to Energy 0.192411 Eh
Thermal correction to Enthalpy 0.193356 Eh
Thermal correction to Gibbs Free Energy 0.140655 Eh
Sum of electronic and zero-point Energies -461.691966 Eh
Sum of electronic and thermal Energies -461.679869 Eh
Sum of electronic and thermal Enthalpies -461.678925 Eh
Sum of electronic and thermal Free Energies -461.731626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7872 0.0151 -1.7738 2.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1754 -56.9290 -64.5757 0.5502 5.0574 -0.8312

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