GENERAL INFO

Title: 000063638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 I 1 N 3 O 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: -1095.25519381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4933 0.2571 1.2431 4.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4687 -145.1028 -162.5153 -11.4107 -1.9763 1.0546

JOB |

Energies

Energy Value Units
SCF Done: -1095.25535524 Eh
Zero-point correction 0.293071 Eh
Thermal correction to Energy 0.314702 Eh
Thermal correction to Enthalpy 0.315646 Eh
Thermal correction to Gibbs Free Energy 0.237297 Eh
Sum of electronic and zero-point Energies -1094.962284 Eh
Sum of electronic and thermal Energies -1094.940653 Eh
Sum of electronic and thermal Enthalpies -1094.939709 Eh
Sum of electronic and thermal Free Energies -1095.018058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4114 -0.7606 -1.3290 4.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0041 -147.9260 -162.6347 12.3875 -0.0632 0.1855

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