GENERAL INFO

Title: 000027195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 I 1 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -641.962625441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4494 -0.6643 -2.9180 3.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7282 -108.7996 -107.0409 5.4186 0.6054 -3.7481

JOB |

Energies

Energy Value Units
SCF Done: -641.962568412 Eh
Zero-point correction 0.194166 Eh
Thermal correction to Energy 0.207958 Eh
Thermal correction to Enthalpy 0.208903 Eh
Thermal correction to Gibbs Free Energy 0.150279 Eh
Sum of electronic and zero-point Energies -641.768402 Eh
Sum of electronic and thermal Energies -641.754610 Eh
Sum of electronic and thermal Enthalpies -641.753666 Eh
Sum of electronic and thermal Free Energies -641.812289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6885 -1.1064 2.6426 3.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7730 -104.4715 -111.5516 -8.2682 -2.2630 0.7608

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