GENERAL INFO

Title: 000008197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -591.545661317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0354 -1.0031 -0.8198 1.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0889 -85.2213 -81.1892 0.0336 -20.1634 -1.8364

JOB |

Energies

Energy Value Units
SCF Done: -591.545656478 Eh
Zero-point correction 0.324773 Eh
Thermal correction to Energy 0.342775 Eh
Thermal correction to Enthalpy 0.343719 Eh
Thermal correction to Gibbs Free Energy 0.276477 Eh
Sum of electronic and zero-point Energies -591.220884 Eh
Sum of electronic and thermal Energies -591.202882 Eh
Sum of electronic and thermal Enthalpies -591.201937 Eh
Sum of electronic and thermal Free Energies -591.269179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0474 0.9825 -0.8438 1.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5018 -85.1363 -81.8908 0.5560 19.8806 1.9362

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