GENERAL INFO

Title: 000052055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -545.028927461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0322 0.4480 0.6530 6.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4600 -91.6416 -92.9100 4.5711 -0.9384 2.7117

JOB |

Energies

Energy Value Units
SCF Done: -545.028939772 Eh
Zero-point correction 0.187145 Eh
Thermal correction to Energy 0.199997 Eh
Thermal correction to Enthalpy 0.200942 Eh
Thermal correction to Gibbs Free Energy 0.143192 Eh
Sum of electronic and zero-point Energies -544.841795 Eh
Sum of electronic and thermal Energies -544.828942 Eh
Sum of electronic and thermal Enthalpies -544.827998 Eh
Sum of electronic and thermal Free Energies -544.885747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6815 -2.1652 0.2091 6.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9346 -96.8390 -92.9613 2.7920 0.9501 2.4031

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