GENERAL INFO

Title: 000212169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18I2N2O2
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: -825.996940113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2107 -3.6775 2.1377 4.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8773 -158.4974 -150.8873 -18.6672 5.4733 -3.0499

JOB |

Energies

Energy Value Units
SCF Done: -825.997066214 Eh
Zero-point correction 0.293408 Eh
Thermal correction to Energy 0.316899 Eh
Thermal correction to Enthalpy 0.317843 Eh
Thermal correction to Gibbs Free Energy 0.233943 Eh
Sum of electronic and zero-point Energies -825.703658 Eh
Sum of electronic and thermal Energies -825.680167 Eh
Sum of electronic and thermal Enthalpies -825.679223 Eh
Sum of electronic and thermal Free Energies -825.763123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5617 4.0216 -1.2852 4.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7052 -154.7957 -157.1140 -16.5286 16.7295 7.8675

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