GENERAL INFO

Title: 000148843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 I 1 N 2
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: -620.914613225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8410 -3.9312 -0.0013 4.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2421 -91.1206 -114.4393 4.0925 0.0000 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -620.914561072 Eh
Zero-point correction 0.184859 Eh
Thermal correction to Energy 0.197685 Eh
Thermal correction to Enthalpy 0.198629 Eh
Thermal correction to Gibbs Free Energy 0.144114 Eh
Sum of electronic and zero-point Energies -620.729702 Eh
Sum of electronic and thermal Energies -620.716876 Eh
Sum of electronic and thermal Enthalpies -620.715932 Eh
Sum of electronic and thermal Free Energies -620.770447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4721 -4.0842 0.0013 4.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1795 -91.7063 -114.4410 -9.4301 0.0015 -0.0057

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