GENERAL INFO

Title: 000059117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 O 3
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: -905.067317150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2023 0.9550 1.8730 3.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6241 -115.2284 -122.7737 1.1393 2.6488 0.2207

JOB |

Energies

Energy Value Units
SCF Done: -905.067226057 Eh
Zero-point correction 0.402710 Eh
Thermal correction to Energy 0.425983 Eh
Thermal correction to Enthalpy 0.426927 Eh
Thermal correction to Gibbs Free Energy 0.349153 Eh
Sum of electronic and zero-point Energies -904.664516 Eh
Sum of electronic and thermal Energies -904.641243 Eh
Sum of electronic and thermal Enthalpies -904.640299 Eh
Sum of electronic and thermal Free Energies -904.718073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9634 1.4490 -1.8211 3.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5902 -116.5564 -122.7079 -5.0786 2.5884 0.8965

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