GENERAL INFO

Title: 000225388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O2
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: -580.762220798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2180 1.6409 -1.4567 2.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4756 -78.2862 -80.0058 1.5561 0.4681 -0.6531

JOB |

Energies

Energy Value Units
SCF Done: -580.762172339 Eh
Zero-point correction 0.285462 Eh
Thermal correction to Energy 0.302162 Eh
Thermal correction to Enthalpy 0.303107 Eh
Thermal correction to Gibbs Free Energy 0.238912 Eh
Sum of electronic and zero-point Energies -580.476711 Eh
Sum of electronic and thermal Energies -580.460010 Eh
Sum of electronic and thermal Enthalpies -580.459066 Eh
Sum of electronic and thermal Free Energies -580.523260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8978 1.2182 -1.1021 2.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9253 -80.5498 -80.2724 -1.0845 -0.8151 -0.9969

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