GENERAL INFO

Title: 000138826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -566.780550660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0038 2.6263 -1.7692 3.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2674 -98.5298 -104.6762 -1.9550 0.3282 -7.0395

JOB |

Energies

Energy Value Units
SCF Done: -566.780479110 Eh
Zero-point correction 0.188610 Eh
Thermal correction to Energy 0.200651 Eh
Thermal correction to Enthalpy 0.201595 Eh
Thermal correction to Gibbs Free Energy 0.147921 Eh
Sum of electronic and zero-point Energies -566.591869 Eh
Sum of electronic and thermal Energies -566.579828 Eh
Sum of electronic and thermal Enthalpies -566.578884 Eh
Sum of electronic and thermal Free Energies -566.632558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8530 2.7499 -0.2052 3.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2465 -87.3175 -109.2345 -2.3684 -0.9125 -0.9350

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