GENERAL INFO

Title: 000251372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13I2N3
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: -727.388449831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1157 -2.5573 -0.9835 8.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8184 -154.5568 -142.9183 6.7053 4.4851 0.5571

JOB |

Energies

Energy Value Units
SCF Done: -727.388437819 Eh
Zero-point correction 0.237622 Eh
Thermal correction to Energy 0.257342 Eh
Thermal correction to Enthalpy 0.258286 Eh
Thermal correction to Gibbs Free Energy 0.182621 Eh
Sum of electronic and zero-point Energies -727.150816 Eh
Sum of electronic and thermal Energies -727.131096 Eh
Sum of electronic and thermal Enthalpies -727.130152 Eh
Sum of electronic and thermal Free Energies -727.205816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4379 -1.2759 -0.7331 8.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.8951 -152.4114 -142.2864 0.4867 2.7455 1.0175

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