GENERAL INFO

Title: 000064564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39966
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -774.207834911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6468 -1.1548 -0.3701 1.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1700 -119.6990 -116.1016 2.6122 0.8371 -0.8943

JOB |

Energies

Energy Value Units
SCF Done: -774.207492168 Eh
Zero-point correction 0.444387 Eh
Thermal correction to Energy 0.462174 Eh
Thermal correction to Enthalpy 0.463118 Eh
Thermal correction to Gibbs Free Energy 0.396665 Eh
Sum of electronic and zero-point Energies -773.763105 Eh
Sum of electronic and thermal Energies -773.745318 Eh
Sum of electronic and thermal Enthalpies -773.744374 Eh
Sum of electronic and thermal Free Energies -773.810827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6207 -0.7953 -0.9331 1.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3993 -117.4493 -118.2157 -1.7828 -2.0923 -1.8840

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