GENERAL INFO

Title: 000222265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N6
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: -835.996517497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9183 -4.0716 0.0906 4.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5918 -115.5660 -117.4976 -11.8978 0.7558 -0.3206

JOB |

Energies

Energy Value Units
SCF Done: -835.996508132 Eh
Zero-point correction 0.348063 Eh
Thermal correction to Energy 0.368629 Eh
Thermal correction to Enthalpy 0.369574 Eh
Thermal correction to Gibbs Free Energy 0.295243 Eh
Sum of electronic and zero-point Energies -835.648445 Eh
Sum of electronic and thermal Energies -835.627879 Eh
Sum of electronic and thermal Enthalpies -835.626935 Eh
Sum of electronic and thermal Free Energies -835.701265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8434 4.0878 -0.0920 4.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2804 -117.5127 -117.4980 12.1193 -0.7769 -0.2759

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