GENERAL INFO

Title: 000025094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -3168.80285803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3029 -0.0027 0.3090 1.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2837 -129.0645 -123.6253 0.0031 0.7703 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -3168.80286244 Eh
Zero-point correction 0.052758 Eh
Thermal correction to Energy 0.067967 Eh
Thermal correction to Enthalpy 0.068911 Eh
Thermal correction to Gibbs Free Energy 0.004732 Eh
Sum of electronic and zero-point Energies -3168.750104 Eh
Sum of electronic and thermal Energies -3168.734895 Eh
Sum of electronic and thermal Enthalpies -3168.733951 Eh
Sum of electronic and thermal Free Energies -3168.798130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3075 0.0000 -0.2896 1.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2502 -129.0648 -123.6897 -0.0013 -0.6846 -0.0008

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