GENERAL INFO

Title: 000276286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N4
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: -1638.19491791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2376 1.2232 0.6009 1.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9856 -107.7053 -126.3192 -20.3710 -0.3285 0.0250

JOB |

Energies

Energy Value Units
SCF Done: -1638.19491446 Eh
Zero-point correction 0.185583 Eh
Thermal correction to Energy 0.201054 Eh
Thermal correction to Enthalpy 0.201998 Eh
Thermal correction to Gibbs Free Energy 0.140922 Eh
Sum of electronic and zero-point Energies -1638.009332 Eh
Sum of electronic and thermal Energies -1637.993861 Eh
Sum of electronic and thermal Enthalpies -1637.992917 Eh
Sum of electronic and thermal Free Energies -1638.053993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2999 1.1459 -0.6206 1.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5996 -106.2144 -126.3270 19.2359 -1.0555 -0.4615

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