GENERAL INFO

Title: 000226251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H24N4
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: -575.466061979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 1.8109 -2.2988 2.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5975 -84.5195 -83.5792 0.0485 0.0417 -1.8330

JOB |

Energies

Energy Value Units
SCF Done: -575.466041798 Eh
Zero-point correction 0.332332 Eh
Thermal correction to Energy 0.350191 Eh
Thermal correction to Enthalpy 0.351135 Eh
Thermal correction to Gibbs Free Energy 0.283866 Eh
Sum of electronic and zero-point Energies -575.133710 Eh
Sum of electronic and thermal Energies -575.115851 Eh
Sum of electronic and thermal Enthalpies -575.114907 Eh
Sum of electronic and thermal Free Energies -575.182176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 2.0846 2.0544 2.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5969 -84.3601 -84.3055 -0.0500 0.0385 1.6090

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