GENERAL INFO

Title: 000241431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl4N4O
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: -2710.53482687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.5669 -0.0400 5.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3797 -149.6847 -170.6058 0.0002 -0.0018 0.1745

JOB |

Energies

Energy Value Units
SCF Done: -2710.53482693 Eh
Zero-point correction 0.222815 Eh
Thermal correction to Energy 0.244870 Eh
Thermal correction to Enthalpy 0.245814 Eh
Thermal correction to Gibbs Free Energy 0.167900 Eh
Sum of electronic and zero-point Energies -2710.312011 Eh
Sum of electronic and thermal Energies -2710.289957 Eh
Sum of electronic and thermal Enthalpies -2710.289013 Eh
Sum of electronic and thermal Free Energies -2710.366927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.5670 -0.0033 5.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3798 -149.8933 -170.6072 0.0000 0.0002 -0.0106

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