GENERAL INFO

Title: 000026814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 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: -1369.23829288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1760 4.4979 0.0019 4.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0601 -96.0234 -108.4600 7.9021 0.0042 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -1369.23825013 Eh
Zero-point correction 0.123695 Eh
Thermal correction to Energy 0.135673 Eh
Thermal correction to Enthalpy 0.136617 Eh
Thermal correction to Gibbs Free Energy 0.082050 Eh
Sum of electronic and zero-point Energies -1369.114555 Eh
Sum of electronic and thermal Energies -1369.102577 Eh
Sum of electronic and thermal Enthalpies -1369.101633 Eh
Sum of electronic and thermal Free Energies -1369.156200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9587 4.5492 -0.0156 4.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1988 -96.2372 -108.4597 -13.3641 0.0465 -0.0433

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