GENERAL INFO

Title: 000228303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142458
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: -580.869437474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2448 -1.0035 1.4245 2.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8693 -81.9092 -82.9088 -4.1415 6.9107 3.0295

JOB |

Energies

Energy Value Units
SCF Done: -580.869421532 Eh
Zero-point correction 0.290377 Eh
Thermal correction to Energy 0.304514 Eh
Thermal correction to Enthalpy 0.305458 Eh
Thermal correction to Gibbs Free Energy 0.248819 Eh
Sum of electronic and zero-point Energies -580.579045 Eh
Sum of electronic and thermal Energies -580.564908 Eh
Sum of electronic and thermal Enthalpies -580.563964 Eh
Sum of electronic and thermal Free Energies -580.620603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2013 1.1467 -1.3518 2.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6227 -82.5357 -82.7727 4.6370 -6.5575 3.2963

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