GENERAL INFO

Title: 000180929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 I 4 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: -903.214973194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0777 0.9075 -3.0605 5.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1923 -180.2919 -193.5268 -8.5421 -6.3710 -2.9939

JOB |

Energies

Energy Value Units
SCF Done: -903.214921603 Eh
Zero-point correction 0.224424 Eh
Thermal correction to Energy 0.249127 Eh
Thermal correction to Enthalpy 0.250071 Eh
Thermal correction to Gibbs Free Energy 0.159909 Eh
Sum of electronic and zero-point Energies -902.990498 Eh
Sum of electronic and thermal Energies -902.965795 Eh
Sum of electronic and thermal Enthalpies -902.964851 Eh
Sum of electronic and thermal Free Energies -903.055013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1197 0.3488 -3.1175 5.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4710 -181.0919 -192.5775 -8.9815 -9.4223 -4.7368

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