GENERAL INFO

Title: 000255873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2N3O
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: -1621.21177928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3867 -5.8277 -0.0003 6.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0524 -110.0522 -122.7675 19.9452 -0.0033 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1621.21176957 Eh
Zero-point correction 0.190033 Eh
Thermal correction to Energy 0.205991 Eh
Thermal correction to Enthalpy 0.206935 Eh
Thermal correction to Gibbs Free Energy 0.143938 Eh
Sum of electronic and zero-point Energies -1621.021737 Eh
Sum of electronic and thermal Energies -1621.005778 Eh
Sum of electronic and thermal Enthalpies -1621.004834 Eh
Sum of electronic and thermal Free Energies -1621.067832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3151 5.8565 0.0003 6.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0879 -110.2893 -122.7673 -23.8406 0.0031 0.0004

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