GENERAL INFO

Title: 000123221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91488
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: -617.742847695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0692 -1.1637 -0.5682 1.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6075 -87.7233 -82.8839 -5.3809 0.1128 -3.2426

JOB |

Energies

Energy Value Units
SCF Done: -617.743052487 Eh
Zero-point correction 0.279737 Eh
Thermal correction to Energy 0.291360 Eh
Thermal correction to Enthalpy 0.292304 Eh
Thermal correction to Gibbs Free Energy 0.241963 Eh
Sum of electronic and zero-point Energies -617.463315 Eh
Sum of electronic and thermal Energies -617.451692 Eh
Sum of electronic and thermal Enthalpies -617.450748 Eh
Sum of electronic and thermal Free Energies -617.501090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0035 -1.3459 0.0067 1.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9899 -89.8554 -81.3586 -4.5348 2.4959 0.0706

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