GENERAL INFO

Title: 000017054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 6 N 6
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: -3201.86098785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0004 0.0083 0.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5029 -114.4879 -125.3855 0.0075 -0.0329 0.0087

JOB |

Energies

Energy Value Units
SCF Done: -3201.86099719 Eh
Zero-point correction 0.049850 Eh
Thermal correction to Energy 0.064171 Eh
Thermal correction to Enthalpy 0.065116 Eh
Thermal correction to Gibbs Free Energy 0.004345 Eh
Sum of electronic and zero-point Energies -3201.811147 Eh
Sum of electronic and thermal Energies -3201.796826 Eh
Sum of electronic and thermal Enthalpies -3201.795882 Eh
Sum of electronic and thermal Free Energies -3201.856652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0015 -0.0083 0.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4866 -114.5071 -125.3847 0.0005 0.0024 0.0340

Report data Creative Commons License
This HTML file Creative Commons License