GENERAL INFO

Title: 000026494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16935
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: -573.173975912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8881 1.7741 0.8027 2.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0905 -77.6645 -83.0906 5.4995 3.8755 3.0896

JOB |

Energies

Energy Value Units
SCF Done: -573.173971156 Eh
Zero-point correction 0.293198 Eh
Thermal correction to Energy 0.307951 Eh
Thermal correction to Enthalpy 0.308895 Eh
Thermal correction to Gibbs Free Energy 0.250829 Eh
Sum of electronic and zero-point Energies -572.880773 Eh
Sum of electronic and thermal Energies -572.866021 Eh
Sum of electronic and thermal Enthalpies -572.865076 Eh
Sum of electronic and thermal Free Energies -572.923142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9059 1.8698 -0.4781 2.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9374 -77.0325 -84.0043 -5.9514 2.4243 -2.0069

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