GENERAL INFO

Title: 000259286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9I
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: -549.598113483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0766 -1.7637 -0.0001 2.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1584 -92.2570 -108.9216 -3.6250 0.0002 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -549.598203621 Eh
Zero-point correction 0.181009 Eh
Thermal correction to Energy 0.192312 Eh
Thermal correction to Enthalpy 0.193257 Eh
Thermal correction to Gibbs Free Energy 0.142115 Eh
Sum of electronic and zero-point Energies -549.417195 Eh
Sum of electronic and thermal Energies -549.405891 Eh
Sum of electronic and thermal Enthalpies -549.404947 Eh
Sum of electronic and thermal Free Energies -549.456089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0014 0.5163 0.0001 2.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3120 -85.8324 -108.9215 1.3843 -0.0008 0.0004

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