GENERAL INFO

Title: 000278816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl2N3O2
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: -1733.13926184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5737 2.0058 0.4261 5.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3306 -131.0444 -130.0151 13.7420 6.5136 0.5437

JOB |

Energies

Energy Value Units
SCF Done: -1733.13922457 Eh
Zero-point correction 0.177438 Eh
Thermal correction to Energy 0.193432 Eh
Thermal correction to Enthalpy 0.194376 Eh
Thermal correction to Gibbs Free Energy 0.132008 Eh
Sum of electronic and zero-point Energies -1732.961787 Eh
Sum of electronic and thermal Energies -1732.945793 Eh
Sum of electronic and thermal Enthalpies -1732.944849 Eh
Sum of electronic and thermal Free Energies -1733.007217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4280 -2.1937 -0.8378 5.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2014 -127.4202 -131.3125 16.5628 3.1523 -0.8741

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