GENERAL INFO

Title: 000091147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59263
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: -505.682716735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4843 0.5641 0.5373 1.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6846 -74.0285 -75.5769 2.1658 0.7185 0.0940

JOB |

Energies

Energy Value Units
SCF Done: -505.682711873 Eh
Zero-point correction 0.284524 Eh
Thermal correction to Energy 0.298859 Eh
Thermal correction to Enthalpy 0.299804 Eh
Thermal correction to Gibbs Free Energy 0.243158 Eh
Sum of electronic and zero-point Energies -505.398187 Eh
Sum of electronic and thermal Energies -505.383852 Eh
Sum of electronic and thermal Enthalpies -505.382908 Eh
Sum of electronic and thermal Free Energies -505.439554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4772 -0.5841 -0.5356 1.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4503 -74.0176 -75.5626 -2.0551 -0.6144 0.0944

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