GENERAL INFO

Title: 000048866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 6
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: -834.714245930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0955 -0.7184 0.1007 2.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0314 -132.6227 -119.5834 -3.7562 0.5137 7.0455

JOB |

Energies

Energy Value Units
SCF Done: -834.714211911 Eh
Zero-point correction 0.321862 Eh
Thermal correction to Energy 0.342467 Eh
Thermal correction to Enthalpy 0.343411 Eh
Thermal correction to Gibbs Free Energy 0.268907 Eh
Sum of electronic and zero-point Energies -834.392350 Eh
Sum of electronic and thermal Energies -834.371745 Eh
Sum of electronic and thermal Enthalpies -834.370801 Eh
Sum of electronic and thermal Free Energies -834.445305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0724 0.7664 -0.1868 2.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3358 -135.1805 -116.7044 -4.4682 1.1442 -2.3640

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