GENERAL INFO

Title: 000220044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O2
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: -656.947915963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6397 1.4629 -0.8913 1.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5949 -85.8913 -96.2019 7.7770 -5.6243 2.8570

JOB |

Energies

Energy Value Units
SCF Done: -656.947983657 Eh
Zero-point correction 0.300646 Eh
Thermal correction to Energy 0.317368 Eh
Thermal correction to Enthalpy 0.318312 Eh
Thermal correction to Gibbs Free Energy 0.255698 Eh
Sum of electronic and zero-point Energies -656.647338 Eh
Sum of electronic and thermal Energies -656.630615 Eh
Sum of electronic and thermal Enthalpies -656.629671 Eh
Sum of electronic and thermal Free Energies -656.692285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4535 1.5229 0.9053 1.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5554 -87.9120 -95.4947 -8.1103 -5.5256 -2.7162

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