GENERAL INFO

Title: 000197777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 4
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: -573.163281553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8855 1.0157 -0.9941 2.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6648 -81.3256 -79.3268 -4.2714 3.2658 -1.7845

JOB |

Energies

Energy Value Units
SCF Done: -573.163229261 Eh
Zero-point correction 0.293516 Eh
Thermal correction to Energy 0.308218 Eh
Thermal correction to Enthalpy 0.309162 Eh
Thermal correction to Gibbs Free Energy 0.250477 Eh
Sum of electronic and zero-point Energies -572.869714 Eh
Sum of electronic and thermal Energies -572.855011 Eh
Sum of electronic and thermal Enthalpies -572.854067 Eh
Sum of electronic and thermal Free Energies -572.912752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8363 0.4082 1.4265 2.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0982 -82.4350 -77.9204 1.9540 5.5729 0.1026

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