GENERAL INFO

Title: 000145450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79356
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: -771.814273424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0554 0.0157 0.0839 0.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9344 -115.9608 -114.2950 0.7975 0.2839 -1.3574

JOB |

Energies

Energy Value Units
SCF Done: -771.814298657 Eh
Zero-point correction 0.401172 Eh
Thermal correction to Energy 0.416567 Eh
Thermal correction to Enthalpy 0.417512 Eh
Thermal correction to Gibbs Free Energy 0.358920 Eh
Sum of electronic and zero-point Energies -771.413127 Eh
Sum of electronic and thermal Energies -771.397731 Eh
Sum of electronic and thermal Enthalpies -771.396787 Eh
Sum of electronic and thermal Free Energies -771.455379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0563 0.0168 0.0833 0.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9213 -115.9922 -114.2762 0.7057 0.3360 -1.3455

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