GENERAL INFO

Title: 000055474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 I 2 N 1 O 3
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: -841.151188375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0141 -2.2260 2.7284 3.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3638 -135.8327 -145.5505 -2.5916 -0.1511 -1.6549

JOB |

Energies

Energy Value Units
SCF Done: -841.151168009 Eh
Zero-point correction 0.196921 Eh
Thermal correction to Energy 0.215295 Eh
Thermal correction to Enthalpy 0.216239 Eh
Thermal correction to Gibbs Free Energy 0.145723 Eh
Sum of electronic and zero-point Energies -840.954247 Eh
Sum of electronic and thermal Energies -840.935873 Eh
Sum of electronic and thermal Enthalpies -840.934929 Eh
Sum of electronic and thermal Free Energies -841.005445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1447 2.8069 -2.0590 3.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2447 -131.2479 -146.0430 -2.1637 2.2569 -0.8260

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