GENERAL INFO

Title: 000185463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 Cl 2 I 2 N 1 O 3
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: -1990.63109484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0330 -0.1726 1.5798 1.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4198 -217.3256 -206.0281 18.6936 -8.0651 -2.1999

JOB |

Energies

Energy Value Units
SCF Done: -1990.63104522 Eh
Zero-point correction 0.256556 Eh
Thermal correction to Energy 0.282274 Eh
Thermal correction to Enthalpy 0.283218 Eh
Thermal correction to Gibbs Free Energy 0.193523 Eh
Sum of electronic and zero-point Energies -1990.374489 Eh
Sum of electronic and thermal Energies -1990.348771 Eh
Sum of electronic and thermal Enthalpies -1990.347827 Eh
Sum of electronic and thermal Free Energies -1990.437523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0555 0.6484 1.4346 1.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9605 -214.5154 -208.6977 19.1405 -0.7068 4.4957

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