GENERAL INFO

Title: 000075236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -616.536667051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8840 0.0055 1.2817 2.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9966 -75.1805 -90.5513 -0.0284 -6.7149 -0.0148

JOB |

Energies

Energy Value Units
SCF Done: -616.536669849 Eh
Zero-point correction 0.248201 Eh
Thermal correction to Energy 0.262344 Eh
Thermal correction to Enthalpy 0.263288 Eh
Thermal correction to Gibbs Free Energy 0.208267 Eh
Sum of electronic and zero-point Energies -616.288469 Eh
Sum of electronic and thermal Energies -616.274326 Eh
Sum of electronic and thermal Enthalpies -616.273382 Eh
Sum of electronic and thermal Free Energies -616.328402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8673 0.0062 1.3059 2.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8556 -75.1804 -90.7561 -0.0311 -6.5729 -0.0227

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