GENERAL INFO

Title: 000046724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -773.679044665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.5660 1.2504 -0.7006 17.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
43.2613 -85.7920 -101.8890 11.6863 2.3462 0.1702

JOB |

Energies

Energy Value Units
SCF Done: -773.679038000 Eh
Zero-point correction 0.445765 Eh
Thermal correction to Energy 0.466106 Eh
Thermal correction to Enthalpy 0.467050 Eh
Thermal correction to Gibbs Free Energy 0.397241 Eh
Sum of electronic and zero-point Energies -773.233273 Eh
Sum of electronic and thermal Energies -773.212932 Eh
Sum of electronic and thermal Enthalpies -773.211988 Eh
Sum of electronic and thermal Free Energies -773.281797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3300 -1.5221 0.4365 15.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
36.3422 -86.4618 -101.9104 -8.7029 -1.0424 0.4952

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