GENERAL INFO

Title: 000274595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13IN2
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: -889.645043149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5177 0.2048 2.5436 2.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4850 -133.6198 -153.2022 -7.4663 -8.0668 2.0541

JOB |

Energies

Energy Value Units
SCF Done: -889.645054545 Eh
Zero-point correction 0.267947 Eh
Thermal correction to Energy 0.286423 Eh
Thermal correction to Enthalpy 0.287367 Eh
Thermal correction to Gibbs Free Energy 0.217267 Eh
Sum of electronic and zero-point Energies -889.377107 Eh
Sum of electronic and thermal Energies -889.358632 Eh
Sum of electronic and thermal Enthalpies -889.357687 Eh
Sum of electronic and thermal Free Energies -889.427788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0177 -0.5238 2.3389 2.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9749 -130.9629 -148.0896 -8.3707 7.4310 -2.4155

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