GENERAL INFO

Title: 000031809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 I 1 N 1 O 4
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: -792.498011786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7523 1.8304 0.0540 2.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4002 -104.5009 -115.3354 2.0606 -12.8512 3.6979

JOB |

Energies

Energy Value Units
SCF Done: -792.497931376 Eh
Zero-point correction 0.214355 Eh
Thermal correction to Energy 0.231348 Eh
Thermal correction to Enthalpy 0.232292 Eh
Thermal correction to Gibbs Free Energy 0.166752 Eh
Sum of electronic and zero-point Energies -792.283576 Eh
Sum of electronic and thermal Energies -792.266583 Eh
Sum of electronic and thermal Enthalpies -792.265639 Eh
Sum of electronic and thermal Free Energies -792.331179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0222 0.9246 -1.2162 2.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7474 -101.4462 -113.4440 -0.2179 -12.8089 0.0274

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