GENERAL INFO

Title: 000040766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 39 N 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: -839.024510646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1037 0.0726 0.5941 0.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6220 -132.0351 -135.5689 0.5072 8.4302 -0.6160

JOB |

Energies

Energy Value Units
SCF Done: -839.024453696 Eh
Zero-point correction 0.545363 Eh
Thermal correction to Energy 0.572351 Eh
Thermal correction to Enthalpy 0.573295 Eh
Thermal correction to Gibbs Free Energy 0.484391 Eh
Sum of electronic and zero-point Energies -838.479091 Eh
Sum of electronic and thermal Energies -838.452103 Eh
Sum of electronic and thermal Enthalpies -838.451158 Eh
Sum of electronic and thermal Free Energies -838.540063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0967 -0.0172 -0.5995 0.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1325 -132.2444 -135.7890 1.2532 8.2745 -1.2671

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