GENERAL INFO

Title: 000139922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 1
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: -581.816287155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5340 -1.1617 0.1624 1.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7371 -83.9187 -90.0589 -6.4983 1.4224 -0.2745

JOB |

Energies

Energy Value Units
SCF Done: -581.816238128 Eh
Zero-point correction 0.295436 Eh
Thermal correction to Energy 0.311501 Eh
Thermal correction to Enthalpy 0.312445 Eh
Thermal correction to Gibbs Free Energy 0.252879 Eh
Sum of electronic and zero-point Energies -581.520802 Eh
Sum of electronic and thermal Energies -581.504738 Eh
Sum of electronic and thermal Enthalpies -581.503793 Eh
Sum of electronic and thermal Free Energies -581.563359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5334 -1.1662 -0.1389 1.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7489 -84.2825 -89.7832 -6.6605 -0.6083 1.2836

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