GENERAL INFO

Title: 000147683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 36 N 1
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: -684.846598729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.1516 -0.9619 0.4073 25.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
53.9640 -101.4407 -103.2523 7.4070 -2.4526 -1.7202

JOB |

Energies

Energy Value Units
SCF Done: -684.846628933 Eh
Zero-point correction 0.495233 Eh
Thermal correction to Energy 0.518598 Eh
Thermal correction to Enthalpy 0.519543 Eh
Thermal correction to Gibbs Free Energy 0.440666 Eh
Sum of electronic and zero-point Energies -684.351396 Eh
Sum of electronic and thermal Energies -684.328031 Eh
Sum of electronic and thermal Enthalpies -684.327086 Eh
Sum of electronic and thermal Free Energies -684.405963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.0181 -1.0047 -0.2519 25.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
52.5581 -101.2930 -103.3904 -7.6976 -1.3720 1.6127

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