GENERAL INFO

Title: 000150201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 I 1 N 2 O 5
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: -922.893179971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0206 1.5551 -3.9417 7.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3274 -125.3507 -126.9891 0.2788 -12.8098 -7.2109

JOB |

Energies

Energy Value Units
SCF Done: -922.893178939 Eh
Zero-point correction 0.237062 Eh
Thermal correction to Energy 0.255871 Eh
Thermal correction to Enthalpy 0.256815 Eh
Thermal correction to Gibbs Free Energy 0.187438 Eh
Sum of electronic and zero-point Energies -922.656117 Eh
Sum of electronic and thermal Energies -922.637308 Eh
Sum of electronic and thermal Enthalpies -922.636364 Eh
Sum of electronic and thermal Free Energies -922.705741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4076 -4.3950 3.9318 7.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2385 -134.6605 -126.0799 0.3114 11.6463 -11.9578

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