GENERAL INFO

Title: 000053294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33458
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: -851.629550349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1497 -1.2960 1.9310 2.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7226 -126.4144 -138.9820 1.1912 -6.9359 -6.4581

JOB |

Energies

Energy Value Units
SCF Done: -851.629616349 Eh
Zero-point correction 0.264213 Eh
Thermal correction to Energy 0.281516 Eh
Thermal correction to Enthalpy 0.282460 Eh
Thermal correction to Gibbs Free Energy 0.216625 Eh
Sum of electronic and zero-point Energies -851.365403 Eh
Sum of electronic and thermal Energies -851.348100 Eh
Sum of electronic and thermal Enthalpies -851.347156 Eh
Sum of electronic and thermal Free Energies -851.412992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3449 -1.5904 1.6673 2.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2839 -125.4265 -139.9841 -8.2111 -2.0296 -5.4209

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