GENERAL INFO

Title: 000034982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 6 N 4 O 1
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: -3361.74102755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8148 -4.5004 0.0156 5.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7274 -153.6706 -147.9609 -15.1983 0.0385 -0.0154

JOB |

Energies

Energy Value Units
SCF Done: -3361.74104396 Eh
Zero-point correction 0.140386 Eh
Thermal correction to Energy 0.159490 Eh
Thermal correction to Enthalpy 0.160434 Eh
Thermal correction to Gibbs Free Energy 0.089040 Eh
Sum of electronic and zero-point Energies -3361.600658 Eh
Sum of electronic and thermal Energies -3361.581554 Eh
Sum of electronic and thermal Enthalpies -3361.580610 Eh
Sum of electronic and thermal Free Energies -3361.652004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1093 -5.0136 -0.0190 5.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9770 -146.5186 -147.9598 18.7234 0.0468 0.0434

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