GENERAL INFO

Title: 000253653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13I2NO
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: -579.047540937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0478 1.6256 0.8974 4.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9096 -123.3884 -120.8012 -8.9688 0.7414 -0.7575

JOB |

Energies

Energy Value Units
SCF Done: -579.047459545 Eh
Zero-point correction 0.216398 Eh
Thermal correction to Energy 0.232372 Eh
Thermal correction to Enthalpy 0.233316 Eh
Thermal correction to Gibbs Free Energy 0.166828 Eh
Sum of electronic and zero-point Energies -578.831061 Eh
Sum of electronic and thermal Energies -578.815088 Eh
Sum of electronic and thermal Enthalpies -578.814143 Eh
Sum of electronic and thermal Free Energies -578.880632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4652 -3.5393 1.1124 4.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7891 -154.2300 -120.5858 18.3206 -1.3481 1.7808

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