GENERAL INFO

Title: 000169845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 I 2 N 1 O 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: -612.584694508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7307 0.0002 0.0000 3.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2736 -126.4983 -118.1617 -0.0015 0.0001 7.9367

JOB |

Energies

Energy Value Units
SCF Done: -612.584694772 Eh
Zero-point correction 0.147619 Eh
Thermal correction to Energy 0.161736 Eh
Thermal correction to Enthalpy 0.162681 Eh
Thermal correction to Gibbs Free Energy 0.101959 Eh
Sum of electronic and zero-point Energies -612.437076 Eh
Sum of electronic and thermal Energies -612.422958 Eh
Sum of electronic and thermal Enthalpies -612.422014 Eh
Sum of electronic and thermal Free Energies -612.482735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7302 -0.0005 0.0001 3.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0064 -122.6305 -122.0287 0.0051 -0.0019 8.9600

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