GENERAL INFO

Title: 000269410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N4
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: -725.425514277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6506 3.0653 1.8136 3.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9179 -102.2327 -101.4442 -7.6802 3.1229 3.5230

JOB |

Energies

Energy Value Units
SCF Done: -725.425459304 Eh
Zero-point correction 0.315041 Eh
Thermal correction to Energy 0.332022 Eh
Thermal correction to Enthalpy 0.332966 Eh
Thermal correction to Gibbs Free Energy 0.268369 Eh
Sum of electronic and zero-point Energies -725.110418 Eh
Sum of electronic and thermal Energies -725.093438 Eh
Sum of electronic and thermal Enthalpies -725.092493 Eh
Sum of electronic and thermal Free Energies -725.157091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7989 -3.3409 1.1448 3.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7124 -99.0330 -106.0610 3.1810 -7.4893 0.4413

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