GENERAL INFO

Title: 000241881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl2N2
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: -1336.14943804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6392 -1.0917 0.0001 1.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9229 -78.4971 -83.6856 5.3575 -0.0013 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -1336.14946485 Eh
Zero-point correction 0.101451 Eh
Thermal correction to Energy 0.110801 Eh
Thermal correction to Enthalpy 0.111745 Eh
Thermal correction to Gibbs Free Energy 0.065632 Eh
Sum of electronic and zero-point Energies -1336.048014 Eh
Sum of electronic and thermal Energies -1336.038664 Eh
Sum of electronic and thermal Enthalpies -1336.037720 Eh
Sum of electronic and thermal Free Energies -1336.083833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4400 -1.3444 0.0001 1.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6396 -77.7067 -83.6854 2.5980 -0.0008 -0.0022

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