GENERAL INFO

Title: 000076510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 37 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: -866.237873186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8636 0.3190 1.1571 1.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0930 -119.5318 -134.2233 0.4756 -0.9776 0.3418

JOB |

Energies

Energy Value Units
SCF Done: -866.237870402 Eh
Zero-point correction 0.515156 Eh
Thermal correction to Energy 0.541711 Eh
Thermal correction to Enthalpy 0.542655 Eh
Thermal correction to Gibbs Free Energy 0.450971 Eh
Sum of electronic and zero-point Energies -865.722715 Eh
Sum of electronic and thermal Energies -865.696160 Eh
Sum of electronic and thermal Enthalpies -865.695216 Eh
Sum of electronic and thermal Free Energies -865.786899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9221 -0.4785 1.0534 1.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0315 -119.7698 -134.2205 0.4475 0.2425 1.8452

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