GENERAL INFO

Title: 000139178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 24 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: -575.482676760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 -0.0064 0.0049 0.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2519 -83.3092 -83.2922 -0.0177 0.0376 0.0101

JOB |

Energies

Energy Value Units
SCF Done: -575.482522163 Eh
Zero-point correction 0.331473 Eh
Thermal correction to Energy 0.348001 Eh
Thermal correction to Enthalpy 0.348945 Eh
Thermal correction to Gibbs Free Energy 0.290768 Eh
Sum of electronic and zero-point Energies -575.151049 Eh
Sum of electronic and thermal Energies -575.134521 Eh
Sum of electronic and thermal Enthalpies -575.133577 Eh
Sum of electronic and thermal Free Energies -575.191754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0091 0.0030 0.0067 0.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2527 -83.2915 -83.3143 0.0043 -0.0279 -0.0053

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