GENERAL INFO

Title: 000034904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 6 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: -3248.57887489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.5565 0.0008 2.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2643 -115.1229 -148.5050 0.0008 2.4549 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -3248.57891224 Eh
Zero-point correction 0.134317 Eh
Thermal correction to Energy 0.152556 Eh
Thermal correction to Enthalpy 0.153500 Eh
Thermal correction to Gibbs Free Energy 0.084385 Eh
Sum of electronic and zero-point Energies -3248.444595 Eh
Sum of electronic and thermal Energies -3248.426356 Eh
Sum of electronic and thermal Enthalpies -3248.425412 Eh
Sum of electronic and thermal Free Energies -3248.494527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.5560 0.0004 2.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5715 -113.9478 -148.2009 -0.0003 -2.4508 0.0017

Report data Creative Commons License
This HTML file Creative Commons License