GENERAL INFO

Title: 000250188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20N8
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: -791.904691919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0836 0.3703 0.5090 0.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3966 -55.6739 -103.9144 28.8125 0.0500 12.8420

JOB |

Energies

Energy Value Units
SCF Done: -791.904707387 Eh
Zero-point correction 0.309658 Eh
Thermal correction to Energy 0.330388 Eh
Thermal correction to Enthalpy 0.331332 Eh
Thermal correction to Gibbs Free Energy 0.258355 Eh
Sum of electronic and zero-point Energies -791.595049 Eh
Sum of electronic and thermal Energies -791.574320 Eh
Sum of electronic and thermal Enthalpies -791.573376 Eh
Sum of electronic and thermal Free Energies -791.646352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2149 -0.4154 -0.4300 0.6353

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0684 -93.5251 -107.5267 -17.3961 -1.7658 6.4873

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