GENERAL INFO

Title: 000033430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 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: -900.874399529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4015 -1.3749 -0.8175 1.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2915 -123.3808 -129.7668 4.1913 -5.1220 3.4467

JOB |

Energies

Energy Value Units
SCF Done: -900.874318149 Eh
Zero-point correction 0.458721 Eh
Thermal correction to Energy 0.484206 Eh
Thermal correction to Enthalpy 0.485150 Eh
Thermal correction to Gibbs Free Energy 0.395323 Eh
Sum of electronic and zero-point Energies -900.415597 Eh
Sum of electronic and thermal Energies -900.390112 Eh
Sum of electronic and thermal Enthalpies -900.389168 Eh
Sum of electronic and thermal Free Energies -900.478996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1533 -1.3412 -0.9472 1.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1974 -126.1018 -129.5408 2.6107 -3.1029 4.8684

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