GENERAL INFO

Title: 000074019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42827
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: -461.894921668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6820 0.2382 1.6216 1.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0695 -57.4671 -65.4759 0.4023 4.6011 -1.2867

JOB |

Energies

Energy Value Units
SCF Done: -461.894907786 Eh
Zero-point correction 0.183882 Eh
Thermal correction to Energy 0.194291 Eh
Thermal correction to Enthalpy 0.195235 Eh
Thermal correction to Gibbs Free Energy 0.147032 Eh
Sum of electronic and zero-point Energies -461.711026 Eh
Sum of electronic and thermal Energies -461.700617 Eh
Sum of electronic and thermal Enthalpies -461.699672 Eh
Sum of electronic and thermal Free Energies -461.747875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6957 0.8762 -1.3780 1.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1243 -59.5449 -63.1625 -2.7227 3.8060 3.6649

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