GENERAL INFO

Title: 000250886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2N4
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: -1446.70159286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3106 0.6536 0.0003 6.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1534 -105.1686 -92.3088 -1.4984 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1446.70157402 Eh
Zero-point correction 0.130974 Eh
Thermal correction to Energy 0.143530 Eh
Thermal correction to Enthalpy 0.144474 Eh
Thermal correction to Gibbs Free Energy 0.091103 Eh
Sum of electronic and zero-point Energies -1446.570600 Eh
Sum of electronic and thermal Energies -1446.558044 Eh
Sum of electronic and thermal Enthalpies -1446.557100 Eh
Sum of electronic and thermal Free Energies -1446.610471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3373 0.2995 0.0003 6.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9567 -105.0296 -92.3085 -3.3748 0.0007 0.0002

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