GENERAL INFO

Title: 000030826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 I 3 N 1 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: -852.165638372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8951 0.4064 -4.9643 5.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0421 -147.2439 -165.9947 -1.3784 -3.7133 -3.2166

JOB |

Energies

Energy Value Units
SCF Done: -852.165594103 Eh
Zero-point correction 0.201027 Eh
Thermal correction to Energy 0.221639 Eh
Thermal correction to Enthalpy 0.222583 Eh
Thermal correction to Gibbs Free Energy 0.145293 Eh
Sum of electronic and zero-point Energies -851.964567 Eh
Sum of electronic and thermal Energies -851.943955 Eh
Sum of electronic and thermal Enthalpies -851.943011 Eh
Sum of electronic and thermal Free Energies -852.020301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0003 1.5438 -4.7142 5.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2643 -145.3421 -167.2814 -0.0568 -6.4976 -0.4689

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