GENERAL INFO

Title: 000124548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 I 1 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -697.609485470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2826 5.8232 0.6577 15.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.7830 -90.9284 -113.5917 -11.4123 -0.1959 -2.0182

JOB |

Energies

Energy Value Units
SCF Done: -697.609486625 Eh
Zero-point correction 0.222678 Eh
Thermal correction to Energy 0.238407 Eh
Thermal correction to Enthalpy 0.239351 Eh
Thermal correction to Gibbs Free Energy 0.174916 Eh
Sum of electronic and zero-point Energies -697.386808 Eh
Sum of electronic and thermal Energies -697.371080 Eh
Sum of electronic and thermal Enthalpies -697.370136 Eh
Sum of electronic and thermal Free Energies -697.434571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.9652 5.3507 -0.6953 23.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
48.4584 -91.8581 -113.6607 19.6162 -0.6698 1.5183

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