GENERAL INFO

Title: 000162747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -617.675859616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8980 0.2498 1.6044 1.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0225 -81.9554 -86.7245 3.3242 5.7154 -0.7821

JOB |

Energies

Energy Value Units
SCF Done: -617.675912194 Eh
Zero-point correction 0.271645 Eh
Thermal correction to Energy 0.286715 Eh
Thermal correction to Enthalpy 0.287659 Eh
Thermal correction to Gibbs Free Energy 0.229825 Eh
Sum of electronic and zero-point Energies -617.404267 Eh
Sum of electronic and thermal Energies -617.389197 Eh
Sum of electronic and thermal Enthalpies -617.388253 Eh
Sum of electronic and thermal Free Energies -617.446087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7985 0.0666 1.6734 1.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8359 -82.3104 -87.4734 2.2431 5.7961 -0.7365

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