GENERAL INFO

Title: 000030794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 I 3 N 1 O 5
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: -1157.99812865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7867 3.0381 -0.4628 3.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4356 -194.9299 -208.8076 -18.7962 -19.6648 -9.8470

JOB |

Energies

Energy Value Units
SCF Done: -1157.99793786 Eh
Zero-point correction 0.282760 Eh
Thermal correction to Energy 0.308798 Eh
Thermal correction to Enthalpy 0.309742 Eh
Thermal correction to Gibbs Free Energy 0.218343 Eh
Sum of electronic and zero-point Energies -1157.715178 Eh
Sum of electronic and thermal Energies -1157.689140 Eh
Sum of electronic and thermal Enthalpies -1157.688196 Eh
Sum of electronic and thermal Free Energies -1157.779595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4075 -3.1794 0.7355 3.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5692 -202.0039 -200.9936 19.8413 22.3011 -9.2522

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