GENERAL INFO

Title: 000087647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55729
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: -461.895411785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2409 1.6213 -0.0863 2.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8458 -62.6166 -59.7936 6.7547 -0.0835 0.3923

JOB |

Energies

Energy Value Units
SCF Done: -461.895408203 Eh
Zero-point correction 0.184756 Eh
Thermal correction to Energy 0.194986 Eh
Thermal correction to Enthalpy 0.195931 Eh
Thermal correction to Gibbs Free Energy 0.148750 Eh
Sum of electronic and zero-point Energies -461.710652 Eh
Sum of electronic and thermal Energies -461.700422 Eh
Sum of electronic and thermal Enthalpies -461.699478 Eh
Sum of electronic and thermal Free Energies -461.746658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2120 -1.6428 0.0904 2.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5379 -63.0141 -59.7714 6.5282 -0.4998 0.1033

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