GENERAL INFO

Title: 000226040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9IN2
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: -582.786347794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0172 -0.0022 -0.1703 2.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6223 -107.7471 -90.2694 0.0173 -1.1242 0.0609

JOB |

Energies

Energy Value Units
SCF Done: -582.786320750 Eh
Zero-point correction 0.176270 Eh
Thermal correction to Energy 0.189017 Eh
Thermal correction to Enthalpy 0.189961 Eh
Thermal correction to Gibbs Free Energy 0.133690 Eh
Sum of electronic and zero-point Energies -582.610051 Eh
Sum of electronic and thermal Energies -582.597304 Eh
Sum of electronic and thermal Enthalpies -582.596360 Eh
Sum of electronic and thermal Free Energies -582.652631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0216 0.1095 0.0004 2.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8787 -90.1898 -107.7474 0.8253 0.0021 -0.0091

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