GENERAL INFO

Title: 000132374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 Cl 1 I 1 N 4 O 2
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: -1729.97191379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1715 -4.1664 -0.2982 6.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5550 -201.2851 -196.8366 6.0187 12.9923 3.0697

JOB |

Energies

Energy Value Units
SCF Done: -1729.97180768 Eh
Zero-point correction 0.427606 Eh
Thermal correction to Energy 0.455984 Eh
Thermal correction to Enthalpy 0.456928 Eh
Thermal correction to Gibbs Free Energy 0.364366 Eh
Sum of electronic and zero-point Energies -1729.544201 Eh
Sum of electronic and thermal Energies -1729.515824 Eh
Sum of electronic and thermal Enthalpies -1729.514879 Eh
Sum of electronic and thermal Free Energies -1729.607441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9020 -4.4435 0.6400 6.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9041 -205.1426 -190.8943 -1.0426 9.4327 -1.4846

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