GENERAL INFO

Title: 000222556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4I3N
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: -319.677323549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4213 -0.0018 -0.0048 2.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1745 -97.2791 -107.9203 -0.0038 -0.0155 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -319.677323543 Eh
Zero-point correction 0.084191 Eh
Thermal correction to Energy 0.094952 Eh
Thermal correction to Enthalpy 0.095896 Eh
Thermal correction to Gibbs Free Energy 0.042921 Eh
Sum of electronic and zero-point Energies -319.593132 Eh
Sum of electronic and thermal Energies -319.582372 Eh
Sum of electronic and thermal Enthalpies -319.581428 Eh
Sum of electronic and thermal Free Energies -319.634403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4213 0.0027 -0.0048 2.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2479 -97.2791 -107.9203 0.0066 -0.0165 0.0010

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