GENERAL INFO

Title: 000239566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.493938196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2484 -0.2885 -0.0409 1.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8106 -81.1244 -85.8972 3.3241 -1.7841 6.3347

JOB |

Energies

Energy Value Units
SCF Done: -616.493918843 Eh
Zero-point correction 0.251929 Eh
Thermal correction to Energy 0.265636 Eh
Thermal correction to Enthalpy 0.266580 Eh
Thermal correction to Gibbs Free Energy 0.209955 Eh
Sum of electronic and zero-point Energies -616.241990 Eh
Sum of electronic and thermal Energies -616.228283 Eh
Sum of electronic and thermal Enthalpies -616.227339 Eh
Sum of electronic and thermal Free Energies -616.283964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2553 -0.2575 0.0236 1.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3523 -82.5878 -84.4500 -3.7186 -1.4818 -6.5988

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