GENERAL INFO

Title: 000207367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14I4N2O5
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: -1109.98667477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5301 -4.9109 -3.7768 6.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0871 -211.9130 -212.8301 8.9651 4.3532 -15.5663

JOB |

Energies

Energy Value Units
SCF Done: -1109.98649046 Eh
Zero-point correction 0.272668 Eh
Thermal correction to Energy 0.299927 Eh
Thermal correction to Enthalpy 0.300871 Eh
Thermal correction to Gibbs Free Energy 0.207587 Eh
Sum of electronic and zero-point Energies -1109.713822 Eh
Sum of electronic and thermal Energies -1109.686564 Eh
Sum of electronic and thermal Enthalpies -1109.685620 Eh
Sum of electronic and thermal Free Energies -1109.778904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5487 -1.2640 6.0588 6.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3498 -196.9783 -223.0824 -4.0526 10.8162 1.4855

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