GENERAL INFO

Title: 000066352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 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: -754.539484727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0168 0.0589 -1.6339 1.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4069 -110.2787 -120.7019 0.1100 0.0791 0.1516

JOB |

Energies

Energy Value Units
SCF Done: -754.539400384 Eh
Zero-point correction 0.460063 Eh
Thermal correction to Energy 0.482185 Eh
Thermal correction to Enthalpy 0.483129 Eh
Thermal correction to Gibbs Free Energy 0.410746 Eh
Sum of electronic and zero-point Energies -754.079338 Eh
Sum of electronic and thermal Energies -754.057215 Eh
Sum of electronic and thermal Enthalpies -754.056271 Eh
Sum of electronic and thermal Free Energies -754.128655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0127 -0.0368 1.6350 1.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4717 -110.2137 -121.0086 -0.0026 0.0014 0.0239

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