GENERAL INFO

Title: 000141692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73169
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: -616.530462869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1778 1.6286 0.2226 1.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7070 -84.6559 -86.2444 -0.0959 -0.8188 1.0082

JOB |

Energies

Energy Value Units
SCF Done: -616.530450736 Eh
Zero-point correction 0.250361 Eh
Thermal correction to Energy 0.265157 Eh
Thermal correction to Enthalpy 0.266102 Eh
Thermal correction to Gibbs Free Energy 0.207122 Eh
Sum of electronic and zero-point Energies -616.280090 Eh
Sum of electronic and thermal Energies -616.265293 Eh
Sum of electronic and thermal Enthalpies -616.264349 Eh
Sum of electronic and thermal Free Energies -616.323329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2307 -1.6274 -0.1785 1.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8384 -84.4685 -86.3061 -0.7420 1.0613 0.7726

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