GENERAL INFO

Title: 000002125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 Cl 2 I 1 N 4 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: -2075.00195344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9916 2.9532 -0.7120 3.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6688 -211.1428 -195.6528 -13.8479 -5.5554 3.1726

JOB |

Energies

Energy Value Units
SCF Done: -2075.00201601 Eh
Zero-point correction 0.386765 Eh
Thermal correction to Energy 0.415350 Eh
Thermal correction to Enthalpy 0.416294 Eh
Thermal correction to Gibbs Free Energy 0.321501 Eh
Sum of electronic and zero-point Energies -2074.615251 Eh
Sum of electronic and thermal Energies -2074.586666 Eh
Sum of electronic and thermal Enthalpies -2074.585722 Eh
Sum of electronic and thermal Free Energies -2074.680515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4738 3.0199 -0.9303 3.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3676 -215.0458 -195.9773 -15.0575 -4.1404 3.2587

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