GENERAL INFO

Title: 000002788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 1 I 1 N 1 O 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: -946.707437278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1470 -0.9311 0.0000 0.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5335 -101.8881 -99.5552 -2.9343 -0.0012 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -946.707329077 Eh
Zero-point correction 0.116365 Eh
Thermal correction to Energy 0.127373 Eh
Thermal correction to Enthalpy 0.128318 Eh
Thermal correction to Gibbs Free Energy 0.077526 Eh
Sum of electronic and zero-point Energies -946.590964 Eh
Sum of electronic and thermal Energies -946.579956 Eh
Sum of electronic and thermal Enthalpies -946.579011 Eh
Sum of electronic and thermal Free Energies -946.629803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3244 0.8853 0.0000 0.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5912 -102.5993 -99.5544 -1.2763 0.0013 0.0002

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