GENERAL INFO

Title: 000187986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 I 1 N 2 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: -773.620281859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9056 -0.1223 -0.0232 5.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7009 -127.9165 -120.0080 -0.0954 -0.0146 5.6553

JOB |

Energies

Energy Value Units
SCF Done: -773.620274305 Eh
Zero-point correction 0.239258 Eh
Thermal correction to Energy 0.254812 Eh
Thermal correction to Enthalpy 0.255756 Eh
Thermal correction to Gibbs Free Energy 0.193973 Eh
Sum of electronic and zero-point Energies -773.381016 Eh
Sum of electronic and thermal Energies -773.365462 Eh
Sum of electronic and thermal Enthalpies -773.364518 Eh
Sum of electronic and thermal Free Energies -773.426301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9030 0.0581 0.2036 5.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3751 -127.6893 -120.2451 -0.1872 0.4040 5.7966

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