GENERAL INFO

Title: 000264762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15Cl2N5
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: -1773.18760157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3800 0.6159 -0.3078 4.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7009 -154.3935 -143.5126 -0.9085 1.1751 2.8881

JOB |

Energies

Energy Value Units
SCF Done: -1773.18759961 Eh
Zero-point correction 0.282379 Eh
Thermal correction to Energy 0.302137 Eh
Thermal correction to Enthalpy 0.303081 Eh
Thermal correction to Gibbs Free Energy 0.230322 Eh
Sum of electronic and zero-point Energies -1772.905221 Eh
Sum of electronic and thermal Energies -1772.885463 Eh
Sum of electronic and thermal Enthalpies -1772.884519 Eh
Sum of electronic and thermal Free Energies -1772.957278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3733 0.6409 -0.3510 4.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9019 -154.3042 -143.7515 -0.8766 1.3758 3.3341

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