GENERAL INFO

Title: 000053325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 I 1 N 2
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: -851.630798380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7741 0.0911 -0.4504 1.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6545 -125.7489 -141.7336 3.5669 2.3250 6.6764

JOB |

Energies

Energy Value Units
SCF Done: -851.630861589 Eh
Zero-point correction 0.264122 Eh
Thermal correction to Energy 0.281413 Eh
Thermal correction to Enthalpy 0.282357 Eh
Thermal correction to Gibbs Free Energy 0.216785 Eh
Sum of electronic and zero-point Energies -851.366740 Eh
Sum of electronic and thermal Energies -851.349449 Eh
Sum of electronic and thermal Enthalpies -851.348504 Eh
Sum of electronic and thermal Free Energies -851.414076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5911 0.3324 0.8480 1.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5127 -122.2626 -143.0558 -2.0598 -1.3723 0.3407

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