GENERAL INFO

Title: 000043357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -857.973635302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4782 -2.7795 -2.4551 4.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0282 -138.8060 -120.5062 4.8039 -3.1304 -1.6854

JOB |

Energies

Energy Value Units
SCF Done: -857.973668382 Eh
Zero-point correction 0.357574 Eh
Thermal correction to Energy 0.379184 Eh
Thermal correction to Enthalpy 0.380129 Eh
Thermal correction to Gibbs Free Energy 0.307373 Eh
Sum of electronic and zero-point Energies -857.616094 Eh
Sum of electronic and thermal Energies -857.594484 Eh
Sum of electronic and thermal Enthalpies -857.593540 Eh
Sum of electronic and thermal Free Energies -857.666296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5699 -3.5341 -0.8948 4.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5596 -137.0393 -121.1729 3.2897 -5.7374 5.4420

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