GENERAL INFO

Title: 000016764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 4 N 4
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: -2403.53210674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6340 1.7742 -0.1110 4.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3931 -130.7845 -125.4722 -3.1172 -0.0530 0.1278

JOB |

Energies

Energy Value Units
SCF Done: -2403.53214776 Eh
Zero-point correction 0.120631 Eh
Thermal correction to Energy 0.135602 Eh
Thermal correction to Enthalpy 0.136546 Eh
Thermal correction to Gibbs Free Energy 0.075752 Eh
Sum of electronic and zero-point Energies -2403.411516 Eh
Sum of electronic and thermal Energies -2403.396546 Eh
Sum of electronic and thermal Enthalpies -2403.395601 Eh
Sum of electronic and thermal Free Energies -2403.456396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5501 -1.9404 -0.0012 4.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7263 -130.1780 -125.4649 -3.8514 0.0265 -0.0042

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