GENERAL INFO

Title: 000063669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 I 1 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: -1379.29840223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3405 2.5259 -2.7062 6.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9827 -200.8594 -187.8400 -7.0821 -13.1370 0.2167

JOB |

Energies

Energy Value Units
SCF Done: -1379.29853978 Eh
Zero-point correction 0.369653 Eh
Thermal correction to Energy 0.398855 Eh
Thermal correction to Enthalpy 0.399799 Eh
Thermal correction to Gibbs Free Energy 0.306463 Eh
Sum of electronic and zero-point Energies -1378.928887 Eh
Sum of electronic and thermal Energies -1378.899685 Eh
Sum of electronic and thermal Enthalpies -1378.898741 Eh
Sum of electronic and thermal Free Energies -1378.992077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8740 2.5105 1.1935 6.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3932 -197.1097 -186.6385 -2.5447 -16.9329 7.1730

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