GENERAL INFO

Title: 000222558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6I2N2
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: -478.289782956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0783 -3.5601 0.5462 4.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2749 -95.2272 -109.6635 -4.5453 0.6378 -2.0288

JOB |

Energies

Energy Value Units
SCF Done: -478.289787234 Eh
Zero-point correction 0.128528 Eh
Thermal correction to Energy 0.140255 Eh
Thermal correction to Enthalpy 0.141200 Eh
Thermal correction to Gibbs Free Energy 0.085935 Eh
Sum of electronic and zero-point Energies -478.161259 Eh
Sum of electronic and thermal Energies -478.149532 Eh
Sum of electronic and thermal Enthalpies -478.148588 Eh
Sum of electronic and thermal Free Energies -478.203852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0996 -3.5895 -0.0012 4.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7104 -94.8301 -109.9408 -2.7919 0.0063 0.0336

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