GENERAL INFO

Title: 000031041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -717.737955587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2153 0.4052 -0.2595 0.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5614 -113.2118 -105.9269 2.3277 -0.9167 1.5415

JOB |

Energies

Energy Value Units
SCF Done: -717.737969367 Eh
Zero-point correction 0.401324 Eh
Thermal correction to Energy 0.420089 Eh
Thermal correction to Enthalpy 0.421033 Eh
Thermal correction to Gibbs Free Energy 0.352765 Eh
Sum of electronic and zero-point Energies -717.336645 Eh
Sum of electronic and thermal Energies -717.317880 Eh
Sum of electronic and thermal Enthalpies -717.316936 Eh
Sum of electronic and thermal Free Energies -717.385205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1896 0.4134 0.2666 0.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8090 -112.9472 -105.8650 -2.4557 -0.7375 -1.3811

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