GENERAL INFO

Title: 000258963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClN3
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: -1128.25856347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9801 -3.5183 -0.9356 4.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3964 -101.4383 -111.1718 16.5645 6.0549 0.3307

JOB |

Energies

Energy Value Units
SCF Done: -1128.25857186 Eh
Zero-point correction 0.266924 Eh
Thermal correction to Energy 0.283214 Eh
Thermal correction to Enthalpy 0.284158 Eh
Thermal correction to Gibbs Free Energy 0.221815 Eh
Sum of electronic and zero-point Energies -1127.991648 Eh
Sum of electronic and thermal Energies -1127.975358 Eh
Sum of electronic and thermal Enthalpies -1127.974414 Eh
Sum of electronic and thermal Free Energies -1128.036757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0753 3.4787 0.8765 4.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9150 -102.7470 -110.9460 -19.3034 -5.3812 0.2715

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