GENERAL INFO

Title: 000037298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2
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: -771.640692271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1864 -0.2556 0.9840 1.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1569 -116.3273 -112.7489 -1.0963 1.9426 -2.0183

JOB |

Energies

Energy Value Units
SCF Done: -771.640613826 Eh
Zero-point correction 0.391250 Eh
Thermal correction to Energy 0.410526 Eh
Thermal correction to Enthalpy 0.411470 Eh
Thermal correction to Gibbs Free Energy 0.342459 Eh
Sum of electronic and zero-point Energies -771.249364 Eh
Sum of electronic and thermal Energies -771.230088 Eh
Sum of electronic and thermal Enthalpies -771.229143 Eh
Sum of electronic and thermal Free Energies -771.298155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1659 -0.7348 -0.7090 1.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1843 -113.6544 -115.4129 1.8708 1.3699 2.5411

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