GENERAL INFO

Title: 000286257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10I2N2O
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: -631.942467181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1092 -1.4472 0.6989 5.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8517 -131.2736 -122.5029 7.4697 -1.9730 -3.6657

JOB |

Energies

Energy Value Units
SCF Done: -631.942343697 Eh
Zero-point correction 0.187578 Eh
Thermal correction to Energy 0.202911 Eh
Thermal correction to Enthalpy 0.203855 Eh
Thermal correction to Gibbs Free Energy 0.140344 Eh
Sum of electronic and zero-point Energies -631.754766 Eh
Sum of electronic and thermal Energies -631.739433 Eh
Sum of electronic and thermal Enthalpies -631.738488 Eh
Sum of electronic and thermal Free Energies -631.802000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1366 -1.0945 1.0518 5.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1805 -132.4514 -121.3040 8.5906 -6.1730 0.2074

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