GENERAL INFO

Title: 000003723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 I 3 N 2 O 4
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: -907.484287937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2194 2.3945 0.3963 4.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8235 -156.4744 -166.5507 -0.6118 -10.0903 -15.6004

JOB |

Energies

Energy Value Units
SCF Done: -907.484193452 Eh
Zero-point correction 0.214023 Eh
Thermal correction to Energy 0.237132 Eh
Thermal correction to Enthalpy 0.238077 Eh
Thermal correction to Gibbs Free Energy 0.155712 Eh
Sum of electronic and zero-point Energies -907.270170 Eh
Sum of electronic and thermal Energies -907.247061 Eh
Sum of electronic and thermal Enthalpies -907.246117 Eh
Sum of electronic and thermal Free Energies -907.328481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6263 1.3277 0.7412 4.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5910 -152.5627 -170.4127 3.1505 -11.6170 -10.4573

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