GENERAL INFO

Title: 000212193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12I2N2O2
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: -708.239651780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9916 -0.1011 -4.6462 4.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7068 -134.0712 -132.7410 -10.6555 -16.0509 -4.5514

JOB |

Energies

Energy Value Units
SCF Done: -708.239612187 Eh
Zero-point correction 0.209529 Eh
Thermal correction to Energy 0.228849 Eh
Thermal correction to Enthalpy 0.229793 Eh
Thermal correction to Gibbs Free Energy 0.157507 Eh
Sum of electronic and zero-point Energies -708.030083 Eh
Sum of electronic and thermal Energies -708.010763 Eh
Sum of electronic and thermal Enthalpies -708.009819 Eh
Sum of electronic and thermal Free Energies -708.082105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7156 4.2651 -1.2037 4.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9743 -138.5399 -133.1648 12.8100 -17.4114 8.1821

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