GENERAL INFO

Title: 000084428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -679.692173408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0925 -2.6909 -0.0018 2.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1360 -107.7563 -110.9410 -0.2927 -1.1100 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -679.692164346 Eh
Zero-point correction 0.393568 Eh
Thermal correction to Energy 0.413093 Eh
Thermal correction to Enthalpy 0.414038 Eh
Thermal correction to Gibbs Free Energy 0.343757 Eh
Sum of electronic and zero-point Energies -679.298596 Eh
Sum of electronic and thermal Energies -679.279071 Eh
Sum of electronic and thermal Enthalpies -679.278127 Eh
Sum of electronic and thermal Free Energies -679.348407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0134 -2.6926 -0.0041 2.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1125 -108.6885 -110.9544 -0.0433 -1.0365 -0.0308

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