GENERAL INFO

Title: 000029226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22565
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: -771.840784124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3629 -0.7227 -0.0730 3.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3735 -107.0870 -117.4000 -4.8360 0.2608 -3.5708

JOB |

Energies

Energy Value Units
SCF Done: -771.840926963 Eh
Zero-point correction 0.398841 Eh
Thermal correction to Energy 0.416975 Eh
Thermal correction to Enthalpy 0.417920 Eh
Thermal correction to Gibbs Free Energy 0.352122 Eh
Sum of electronic and zero-point Energies -771.442086 Eh
Sum of electronic and thermal Energies -771.423952 Eh
Sum of electronic and thermal Enthalpies -771.423007 Eh
Sum of electronic and thermal Free Energies -771.488805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3898 -0.5884 -0.0286 3.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1205 -107.7583 -117.1272 -4.9505 0.6388 -3.9387

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