GENERAL INFO

Title: 000144643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77046
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: -566.770599943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6058 -2.6752 0.7495 2.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8016 -101.7186 -98.5772 -2.1989 -3.9294 -1.0537

JOB |

Energies

Energy Value Units
SCF Done: -566.770587726 Eh
Zero-point correction 0.188135 Eh
Thermal correction to Energy 0.201103 Eh
Thermal correction to Enthalpy 0.202047 Eh
Thermal correction to Gibbs Free Energy 0.145639 Eh
Sum of electronic and zero-point Energies -566.582452 Eh
Sum of electronic and thermal Energies -566.569485 Eh
Sum of electronic and thermal Enthalpies -566.568541 Eh
Sum of electronic and thermal Free Energies -566.624949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3512 1.6787 -2.2679 2.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1869 -96.8379 -98.6905 6.1424 2.5041 -0.0200

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