GENERAL INFO

Title: 000031475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1952.56218207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1516 -2.3688 0.0308 2.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1949 -205.3988 -198.9796 -12.4533 -6.5843 0.7741

JOB |

Energies

Energy Value Units
SCF Done: -1952.56221097 Eh
Zero-point correction 0.250585 Eh
Thermal correction to Energy 0.275564 Eh
Thermal correction to Enthalpy 0.276508 Eh
Thermal correction to Gibbs Free Energy 0.187682 Eh
Sum of electronic and zero-point Energies -1952.311626 Eh
Sum of electronic and thermal Energies -1952.286647 Eh
Sum of electronic and thermal Enthalpies -1952.285703 Eh
Sum of electronic and thermal Free Energies -1952.374529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0728 2.3710 0.0899 2.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9933 -206.4206 -199.0606 7.9159 7.1768 -0.1843

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