GENERAL INFO

Title: 000058569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 N 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: -791.415840570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0444 -0.0599 0.6428 0.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3054 -119.1167 -119.0054 1.8796 -1.6434 -2.4818

JOB |

Energies

Energy Value Units
SCF Done: -791.415868856 Eh
Zero-point correction 0.454406 Eh
Thermal correction to Energy 0.473507 Eh
Thermal correction to Enthalpy 0.474451 Eh
Thermal correction to Gibbs Free Energy 0.405953 Eh
Sum of electronic and zero-point Energies -790.961463 Eh
Sum of electronic and thermal Energies -790.942362 Eh
Sum of electronic and thermal Enthalpies -790.941418 Eh
Sum of electronic and thermal Free Energies -791.009916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0506 -0.0391 0.6436 0.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2823 -119.2681 -118.8826 1.8638 -1.6211 -2.4707

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