GENERAL INFO

Title: 000033412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21918
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: -822.373765587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6258 0.0014 0.3073 2.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5003 -104.0967 -120.2638 -0.0359 -3.5455 -0.2601

JOB |

Energies

Energy Value Units
SCF Done: -822.373841379 Eh
Zero-point correction 0.402876 Eh
Thermal correction to Energy 0.424649 Eh
Thermal correction to Enthalpy 0.425593 Eh
Thermal correction to Gibbs Free Energy 0.349358 Eh
Sum of electronic and zero-point Energies -821.970965 Eh
Sum of electronic and thermal Energies -821.949193 Eh
Sum of electronic and thermal Enthalpies -821.948248 Eh
Sum of electronic and thermal Free Energies -822.024483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6398 0.0323 0.1462 2.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0830 -104.0965 -119.7824 0.1520 3.3314 0.1837

Report data Creative Commons License
This HTML file Creative Commons License