GENERAL INFO

Title: 000144341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 I 1 N 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: -334.856804799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0661 -2.5244 0.0006 3.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4400 -58.9201 -69.4060 -3.7053 -0.0003 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -334.856731111 Eh
Zero-point correction 0.086730 Eh
Thermal correction to Energy 0.094533 Eh
Thermal correction to Enthalpy 0.095477 Eh
Thermal correction to Gibbs Free Energy 0.052092 Eh
Sum of electronic and zero-point Energies -334.770001 Eh
Sum of electronic and thermal Energies -334.762198 Eh
Sum of electronic and thermal Enthalpies -334.761254 Eh
Sum of electronic and thermal Free Energies -334.804639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9296 3.4710 0.0003 3.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4574 -62.6340 -69.4074 14.0737 0.0018 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License