GENERAL INFO

Title: 000037316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -781.837013841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9963 1.6362 1.0973 3.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1825 -102.0565 -106.7447 -4.8079 -1.2667 5.8558

JOB |

Energies

Energy Value Units
SCF Done: -781.836936263 Eh
Zero-point correction 0.354924 Eh
Thermal correction to Energy 0.373068 Eh
Thermal correction to Enthalpy 0.374012 Eh
Thermal correction to Gibbs Free Energy 0.306530 Eh
Sum of electronic and zero-point Energies -781.482012 Eh
Sum of electronic and thermal Energies -781.463868 Eh
Sum of electronic and thermal Enthalpies -781.462924 Eh
Sum of electronic and thermal Free Energies -781.530406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0484 1.7853 0.6138 3.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0738 -99.7696 -109.3232 -4.8742 0.7451 3.7944

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