GENERAL INFO

Title: 000130597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 I 1 N 2 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: -1155.58192066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4941 0.3762 -0.2943 1.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4344 -129.0990 -168.7745 0.3435 -7.5192 1.0858

JOB |

Energies

Energy Value Units
SCF Done: -1155.58189123 Eh
Zero-point correction 0.331537 Eh
Thermal correction to Energy 0.356148 Eh
Thermal correction to Enthalpy 0.357092 Eh
Thermal correction to Gibbs Free Energy 0.274959 Eh
Sum of electronic and zero-point Energies -1155.250355 Eh
Sum of electronic and thermal Energies -1155.225743 Eh
Sum of electronic and thermal Enthalpies -1155.224799 Eh
Sum of electronic and thermal Free Energies -1155.306932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3415 -0.6398 0.5042 1.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1195 -130.5903 -169.8559 -2.2848 1.9987 6.6544

Report data Creative Commons License
This HTML file Creative Commons License