GENERAL INFO

Title: 000026584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 I 1 N 1 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: -1100.31276171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9938 -0.1125 -0.0559 2.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0362 -110.4139 -116.8042 -11.7676 0.3102 0.0567

JOB |

Energies

Energy Value Units
SCF Done: -1100.31272165 Eh
Zero-point correction 0.174449 Eh
Thermal correction to Energy 0.190914 Eh
Thermal correction to Enthalpy 0.191858 Eh
Thermal correction to Gibbs Free Energy 0.123191 Eh
Sum of electronic and zero-point Energies -1100.138272 Eh
Sum of electronic and thermal Energies -1100.121807 Eh
Sum of electronic and thermal Enthalpies -1100.120863 Eh
Sum of electronic and thermal Free Energies -1100.189531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9738 0.3769 0.0591 2.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5525 -106.4173 -116.8000 10.9416 0.1879 0.0012

Report data Creative Commons License
This HTML file Creative Commons License