GENERAL INFO

Title: 000189038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -646.889149523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9298 2.3677 -2.4823 3.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6414 -84.3368 -93.0919 10.2074 -11.6389 1.0359

JOB |

Energies

Energy Value Units
SCF Done: -646.889099131 Eh
Zero-point correction 0.260830 Eh
Thermal correction to Energy 0.274963 Eh
Thermal correction to Enthalpy 0.275907 Eh
Thermal correction to Gibbs Free Energy 0.218603 Eh
Sum of electronic and zero-point Energies -646.628269 Eh
Sum of electronic and thermal Energies -646.614137 Eh
Sum of electronic and thermal Enthalpies -646.613192 Eh
Sum of electronic and thermal Free Energies -646.670497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9716 -2.5896 2.2131 3.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7917 -84.5923 -93.4280 -10.8387 10.0848 2.1495

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