GENERAL INFO

Title: 000216052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22NO
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -561.272148167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9123 -0.2766 -0.5189 4.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4970 -69.5710 -65.3783 -4.2447 -1.6363 2.3246

JOB |

Energies

Energy Value Units
SCF Done: -561.272215334 Eh
Zero-point correction 0.312423 Eh
Thermal correction to Energy 0.329188 Eh
Thermal correction to Enthalpy 0.330132 Eh
Thermal correction to Gibbs Free Energy 0.269122 Eh
Sum of electronic and zero-point Energies -560.959792 Eh
Sum of electronic and thermal Energies -560.943028 Eh
Sum of electronic and thermal Enthalpies -560.942084 Eh
Sum of electronic and thermal Free Energies -561.003093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1494 -0.2912 0.1117 4.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1175 -64.7597 -71.0613 1.8237 -0.0970 -0.7219

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