GENERAL INFO

Title: 000013617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9895
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: -461.870584812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0117 -77.5441 -56.4554 -0.0026 0.0002 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -461.870584811 Eh
Zero-point correction 0.179363 Eh
Thermal correction to Energy 0.191624 Eh
Thermal correction to Enthalpy 0.192568 Eh
Thermal correction to Gibbs Free Energy 0.141699 Eh
Sum of electronic and zero-point Energies -461.691222 Eh
Sum of electronic and thermal Energies -461.678961 Eh
Sum of electronic and thermal Enthalpies -461.678017 Eh
Sum of electronic and thermal Free Energies -461.728886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0117 -77.5441 -56.4554 -0.0001 -0.0005 -0.0054

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