GENERAL INFO

Title: 000211632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H36N
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -722.919513199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8811 1.3611 -0.6850 15.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0976 -99.7695 -107.7609 -3.3487 2.4371 -0.5538

JOB |

Energies

Energy Value Units
SCF Done: -722.919352762 Eh
Zero-point correction 0.504585 Eh
Thermal correction to Energy 0.527021 Eh
Thermal correction to Enthalpy 0.527965 Eh
Thermal correction to Gibbs Free Energy 0.449388 Eh
Sum of electronic and zero-point Energies -722.414768 Eh
Sum of electronic and thermal Energies -722.392332 Eh
Sum of electronic and thermal Enthalpies -722.391388 Eh
Sum of electronic and thermal Free Energies -722.469965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1706 1.3296 0.4243 16.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1700 -99.8356 -107.7701 3.3167 1.6745 -0.6195

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