GENERAL INFO

Title: 000046807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -659.227599438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6228 0.6407 -0.8361 11.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7851 -88.8956 -91.2409 -5.6669 4.5329 -0.2372

JOB |

Energies

Energy Value Units
SCF Done: -659.227555824 Eh
Zero-point correction 0.416844 Eh
Thermal correction to Energy 0.434012 Eh
Thermal correction to Enthalpy 0.434957 Eh
Thermal correction to Gibbs Free Energy 0.371909 Eh
Sum of electronic and zero-point Energies -658.810712 Eh
Sum of electronic and thermal Energies -658.793543 Eh
Sum of electronic and thermal Enthalpies -658.792599 Eh
Sum of electronic and thermal Free Energies -658.855647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0695 -0.6352 -0.0681 11.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1624 -88.9273 -91.5924 -5.6480 -0.7353 -0.3449

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