GENERAL INFO

Title: 000299428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H33N3O2
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: -942.983131415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6388 1.3899 0.2178 9.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5569 -122.7100 -129.6655 3.1219 -4.2393 -0.2209

JOB |

Energies

Energy Value Units
SCF Done: -942.983125342 Eh
Zero-point correction 0.475420 Eh
Thermal correction to Energy 0.502038 Eh
Thermal correction to Enthalpy 0.502982 Eh
Thermal correction to Gibbs Free Energy 0.418183 Eh
Sum of electronic and zero-point Energies -942.507706 Eh
Sum of electronic and thermal Energies -942.481088 Eh
Sum of electronic and thermal Enthalpies -942.480143 Eh
Sum of electronic and thermal Free Energies -942.564943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3949 2.4943 0.6332 9.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8782 -122.0690 -130.0161 1.1234 -4.4785 -0.5166

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