GENERAL INFO

Title: 000019444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 2 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: -1753.44074192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5915 2.2514 -0.3576 2.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4033 -161.6342 -139.5964 -7.3741 -21.8359 2.0225

JOB |

Energies

Energy Value Units
SCF Done: -1753.44078024 Eh
Zero-point correction 0.219117 Eh
Thermal correction to Energy 0.239279 Eh
Thermal correction to Enthalpy 0.240223 Eh
Thermal correction to Gibbs Free Energy 0.165873 Eh
Sum of electronic and zero-point Energies -1753.221663 Eh
Sum of electronic and thermal Energies -1753.201501 Eh
Sum of electronic and thermal Enthalpies -1753.200557 Eh
Sum of electronic and thermal Free Energies -1753.274907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4959 -2.2144 -0.6292 2.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5403 -162.0458 -133.0992 -8.2057 20.3468 -5.8710

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