GENERAL INFO

Title: 000206515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2
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: -770.625227299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0464 0.4768 1.1764 1.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2928 -112.2561 -112.4418 -1.2147 -2.4929 -3.9913

JOB |

Energies

Energy Value Units
SCF Done: -770.625241849 Eh
Zero-point correction 0.372543 Eh
Thermal correction to Energy 0.391864 Eh
Thermal correction to Enthalpy 0.392808 Eh
Thermal correction to Gibbs Free Energy 0.322324 Eh
Sum of electronic and zero-point Energies -770.252699 Eh
Sum of electronic and thermal Energies -770.233378 Eh
Sum of electronic and thermal Enthalpies -770.232434 Eh
Sum of electronic and thermal Free Energies -770.302918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0749 0.2173 1.2492 1.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4745 -110.6240 -113.9127 -0.8364 -3.2831 -3.6034

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