GENERAL INFO

Title: 000142866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -374.105457751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0847 0.0094 -3.3161 3.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2862 -64.6721 -77.2718 0.0306 -11.8016 0.0258

JOB |

Energies

Energy Value Units
SCF Done: -374.105484732 Eh
Zero-point correction 0.114310 Eh
Thermal correction to Energy 0.122728 Eh
Thermal correction to Enthalpy 0.123672 Eh
Thermal correction to Gibbs Free Energy 0.078657 Eh
Sum of electronic and zero-point Energies -373.991175 Eh
Sum of electronic and thermal Energies -373.982757 Eh
Sum of electronic and thermal Enthalpies -373.981813 Eh
Sum of electronic and thermal Free Energies -374.026827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7252 0.0075 -3.4128 3.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1636 -64.6726 -79.3823 0.0391 -18.2760 0.0224

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