GENERAL INFO

Title: 000194680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 2 I 2 N 4 O 4
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: -2233.99852009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8669 -0.6807 -4.1649 4.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9988 -229.9011 -235.3043 11.3288 -3.6092 2.3923

JOB |

Energies

Energy Value Units
SCF Done: -2233.99832139 Eh
Zero-point correction 0.353550 Eh
Thermal correction to Energy 0.385644 Eh
Thermal correction to Enthalpy 0.386588 Eh
Thermal correction to Gibbs Free Energy 0.282541 Eh
Sum of electronic and zero-point Energies -2233.644772 Eh
Sum of electronic and thermal Energies -2233.612677 Eh
Sum of electronic and thermal Enthalpies -2233.611733 Eh
Sum of electronic and thermal Free Energies -2233.715781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8130 0.9627 4.1201 4.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6342 -221.6248 -234.2926 -23.4745 9.9160 3.5094

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