GENERAL INFO

Title: 000212291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16I2N2O2
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: -748.698398432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1205 1.7887 1.8875 2.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0397 -141.3562 -138.1244 -6.8545 9.5073 3.4883

JOB |

Energies

Energy Value Units
SCF Done: -748.698315922 Eh
Zero-point correction 0.261861 Eh
Thermal correction to Energy 0.282757 Eh
Thermal correction to Enthalpy 0.283701 Eh
Thermal correction to Gibbs Free Energy 0.207748 Eh
Sum of electronic and zero-point Energies -748.436455 Eh
Sum of electronic and thermal Energies -748.415559 Eh
Sum of electronic and thermal Enthalpies -748.414615 Eh
Sum of electronic and thermal Free Energies -748.490568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1943 2.5963 0.0446 2.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5677 -137.2955 -141.0482 -2.8817 13.7636 1.9608

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