GENERAL INFO

Title: 000033429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 5
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: -822.370901707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5444 -1.6103 -1.0849 2.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4743 -110.5894 -117.9865 4.3009 -2.3813 3.0480

JOB |

Energies

Energy Value Units
SCF Done: -822.370892338 Eh
Zero-point correction 0.402452 Eh
Thermal correction to Energy 0.424457 Eh
Thermal correction to Enthalpy 0.425401 Eh
Thermal correction to Gibbs Free Energy 0.348072 Eh
Sum of electronic and zero-point Energies -821.968440 Eh
Sum of electronic and thermal Energies -821.946435 Eh
Sum of electronic and thermal Enthalpies -821.945491 Eh
Sum of electronic and thermal Free Energies -822.022821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1409 -1.6569 -1.1413 2.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8501 -112.2244 -117.8685 0.7101 -0.5330 3.8473

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