GENERAL INFO

Title: 000280634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Cl2N5
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: -1848.05040913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9206 0.7442 2.7130 3.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9982 -141.0842 -149.5798 -11.1412 -1.7741 -0.7467

JOB |

Energies

Energy Value Units
SCF Done: -1848.05041396 Eh
Zero-point correction 0.266200 Eh
Thermal correction to Energy 0.287654 Eh
Thermal correction to Enthalpy 0.288598 Eh
Thermal correction to Gibbs Free Energy 0.213389 Eh
Sum of electronic and zero-point Energies -1847.784214 Eh
Sum of electronic and thermal Energies -1847.762760 Eh
Sum of electronic and thermal Enthalpies -1847.761816 Eh
Sum of electronic and thermal Free Energies -1847.837025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2212 0.9861 2.3867 3.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3136 -144.3076 -147.0783 -8.4244 -4.0871 0.8541

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