GENERAL INFO

Title: 000018753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -684.953190573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2632 -3.7002 -1.5390 4.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8635 -91.6309 -97.5947 -5.8837 -5.3926 3.4457

JOB |

Energies

Energy Value Units
SCF Done: -684.953201347 Eh
Zero-point correction 0.264938 Eh
Thermal correction to Energy 0.279228 Eh
Thermal correction to Enthalpy 0.280172 Eh
Thermal correction to Gibbs Free Energy 0.222798 Eh
Sum of electronic and zero-point Energies -684.688263 Eh
Sum of electronic and thermal Energies -684.673973 Eh
Sum of electronic and thermal Enthalpies -684.673029 Eh
Sum of electronic and thermal Free Energies -684.730403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9658 -4.0788 0.2896 4.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4162 -91.9240 -99.1658 -8.7607 -2.1429 0.2074

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