GENERAL INFO

Title: 000212222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12I2N2O2
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: -822.416519957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5906 1.2534 -1.3236 2.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1397 -141.6322 -145.1082 -2.8305 0.4643 -4.7109

JOB |

Energies

Energy Value Units
SCF Done: -822.416583378 Eh
Zero-point correction 0.231020 Eh
Thermal correction to Energy 0.251060 Eh
Thermal correction to Enthalpy 0.252004 Eh
Thermal correction to Gibbs Free Energy 0.176328 Eh
Sum of electronic and zero-point Energies -822.185564 Eh
Sum of electronic and thermal Energies -822.165524 Eh
Sum of electronic and thermal Enthalpies -822.164580 Eh
Sum of electronic and thermal Free Energies -822.240255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6293 -1.2779 1.2501 2.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9820 -137.6668 -144.1012 3.6036 4.0830 -3.5935

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