GENERAL INFO

Title: 000212210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125522
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: -709.444351721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1969 3.0422 0.7488 3.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2686 -132.4968 -132.2584 -7.0078 7.1275 1.5262

JOB |

Energies

Energy Value Units
SCF Done: -709.444356733 Eh
Zero-point correction 0.233636 Eh
Thermal correction to Energy 0.253349 Eh
Thermal correction to Enthalpy 0.254293 Eh
Thermal correction to Gibbs Free Energy 0.180490 Eh
Sum of electronic and zero-point Energies -709.210721 Eh
Sum of electronic and thermal Energies -709.191008 Eh
Sum of electronic and thermal Enthalpies -709.190064 Eh
Sum of electronic and thermal Free Energies -709.263867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5484 2.2100 2.1603 3.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1171 -132.8127 -132.0727 -3.5266 8.2509 0.7104

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