GENERAL INFO

Title: 000246971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19ClN4
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: -1184.78625750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3429 1.4505 1.8712 6.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3347 -114.3660 -117.5792 -1.0407 6.4055 2.3591

JOB |

Energies

Energy Value Units
SCF Done: -1184.78634425 Eh
Zero-point correction 0.305429 Eh
Thermal correction to Energy 0.324011 Eh
Thermal correction to Enthalpy 0.324955 Eh
Thermal correction to Gibbs Free Energy 0.254987 Eh
Sum of electronic and zero-point Energies -1184.480916 Eh
Sum of electronic and thermal Energies -1184.462333 Eh
Sum of electronic and thermal Enthalpies -1184.461389 Eh
Sum of electronic and thermal Free Energies -1184.531357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3779 -1.2696 -1.8827 6.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5699 -114.8946 -116.4786 1.7193 -4.9829 2.6863

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