GENERAL INFO

Title: 000012147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -450.495358647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3103 -4.1556 -0.0081 4.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6513 -74.2919 -83.0825 9.8059 0.0319 -0.0164

JOB |

Energies

Energy Value Units
SCF Done: -450.495301957 Eh
Zero-point correction 0.141628 Eh
Thermal correction to Energy 0.151677 Eh
Thermal correction to Enthalpy 0.152621 Eh
Thermal correction to Gibbs Free Energy 0.103738 Eh
Sum of electronic and zero-point Energies -450.353674 Eh
Sum of electronic and thermal Energies -450.343625 Eh
Sum of electronic and thermal Enthalpies -450.342681 Eh
Sum of electronic and thermal Free Energies -450.391564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5768 3.9961 0.0104 4.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9755 -75.1323 -83.0820 -16.5886 -0.0541 -0.0089

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