GENERAL INFO

Title: 000028181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -827.082054199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5017 0.1129 -1.1114 1.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7800 -120.4244 -121.9279 4.7605 0.6534 6.7352

JOB |

Energies

Energy Value Units
SCF Done: -827.082153646 Eh
Zero-point correction 0.411636 Eh
Thermal correction to Energy 0.432284 Eh
Thermal correction to Enthalpy 0.433229 Eh
Thermal correction to Gibbs Free Energy 0.361282 Eh
Sum of electronic and zero-point Energies -826.670517 Eh
Sum of electronic and thermal Energies -826.649869 Eh
Sum of electronic and thermal Enthalpies -826.648925 Eh
Sum of electronic and thermal Free Energies -826.720872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4889 -0.4896 1.0108 1.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5278 -115.0459 -127.5244 -3.6117 -1.7689 -2.6231

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