GENERAL INFO

Title: 000246732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl2N3O
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: -1659.21610997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5562 -2.6097 -0.2460 2.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4306 -121.5293 -125.4771 -0.9017 -1.5232 -2.9074

JOB |

Energies

Energy Value Units
SCF Done: -1659.21611562 Eh
Zero-point correction 0.193640 Eh
Thermal correction to Energy 0.210431 Eh
Thermal correction to Enthalpy 0.211375 Eh
Thermal correction to Gibbs Free Energy 0.145970 Eh
Sum of electronic and zero-point Energies -1659.022475 Eh
Sum of electronic and thermal Energies -1659.005685 Eh
Sum of electronic and thermal Enthalpies -1659.004740 Eh
Sum of electronic and thermal Free Energies -1659.070146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5606 2.6126 -0.2002 2.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1185 -122.2923 -125.3935 -2.5850 1.7599 3.0417

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