GENERAL INFO

Title: 000212261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14I2N2O2
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: -709.447641160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7135 0.6420 -0.8013 1.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7307 -133.7679 -131.6733 -6.5655 2.1395 -4.6448

JOB |

Energies

Energy Value Units
SCF Done: -709.447462804 Eh
Zero-point correction 0.234439 Eh
Thermal correction to Energy 0.254118 Eh
Thermal correction to Enthalpy 0.255063 Eh
Thermal correction to Gibbs Free Energy 0.182482 Eh
Sum of electronic and zero-point Energies -709.213023 Eh
Sum of electronic and thermal Energies -709.193344 Eh
Sum of electronic and thermal Enthalpies -709.192400 Eh
Sum of electronic and thermal Free Energies -709.264980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9686 1.5385 0.8275 1.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1612 -135.5157 -132.7045 -0.3105 -1.7979 5.2013

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