GENERAL INFO

Title: 000185770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -505.684838858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6959 -0.4102 0.0103 1.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0438 -74.7837 -75.6634 3.5757 2.3717 -0.0747

JOB |

Energies

Energy Value Units
SCF Done: -505.684898545 Eh
Zero-point correction 0.285969 Eh
Thermal correction to Energy 0.299825 Eh
Thermal correction to Enthalpy 0.300769 Eh
Thermal correction to Gibbs Free Energy 0.244843 Eh
Sum of electronic and zero-point Energies -505.398929 Eh
Sum of electronic and thermal Energies -505.385074 Eh
Sum of electronic and thermal Enthalpies -505.384130 Eh
Sum of electronic and thermal Free Energies -505.440056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7110 -0.3383 -0.0469 1.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2898 -74.4845 -75.7331 3.5636 2.6613 0.0677

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