GENERAL INFO

Title: 000100241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 2 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: -616.289781768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2915 -0.6083 -2.9869 3.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6212 -85.8013 -92.4077 -2.6138 -13.9469 0.7112

JOB |

Energies

Energy Value Units
SCF Done: -616.289789267 Eh
Zero-point correction 0.317538 Eh
Thermal correction to Energy 0.333277 Eh
Thermal correction to Enthalpy 0.334221 Eh
Thermal correction to Gibbs Free Energy 0.276246 Eh
Sum of electronic and zero-point Energies -615.972251 Eh
Sum of electronic and thermal Energies -615.956512 Eh
Sum of electronic and thermal Enthalpies -615.955568 Eh
Sum of electronic and thermal Free Energies -616.013543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2574 -0.5591 -3.0108 3.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4982 -86.2677 -92.1359 -1.9046 -14.2363 -0.2888

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