GENERAL INFO

Title: 000190841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 I 1 N 1 O 6 P 1
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: -1476.03357444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2613 -2.2925 -2.4026 3.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7482 -158.4232 -170.3722 -5.6835 -8.3397 6.4243

JOB |

Energies

Energy Value Units
SCF Done: -1476.03347792 Eh
Zero-point correction 0.285458 Eh
Thermal correction to Energy 0.310678 Eh
Thermal correction to Enthalpy 0.311622 Eh
Thermal correction to Gibbs Free Energy 0.223557 Eh
Sum of electronic and zero-point Energies -1475.748020 Eh
Sum of electronic and thermal Energies -1475.722800 Eh
Sum of electronic and thermal Enthalpies -1475.721856 Eh
Sum of electronic and thermal Free Energies -1475.809921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1094 -1.7734 1.8701 3.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2002 -164.7139 -171.6846 -12.4373 -2.2897 -6.1487

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