GENERAL INFO

Title: 000049014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -1025.23310982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2939 -0.9011 4.1989 4.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1588 -180.3003 -187.2606 3.3304 -3.2979 -17.5694

JOB |

Energies

Energy Value Units
SCF Done: -1025.23312187 Eh
Zero-point correction 0.297601 Eh
Thermal correction to Energy 0.325788 Eh
Thermal correction to Enthalpy 0.326732 Eh
Thermal correction to Gibbs Free Energy 0.230483 Eh
Sum of electronic and zero-point Energies -1024.935521 Eh
Sum of electronic and thermal Energies -1024.907334 Eh
Sum of electronic and thermal Enthalpies -1024.906389 Eh
Sum of electronic and thermal Free Energies -1025.002639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2852 1.4701 -4.0369 4.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3848 -173.8641 -195.0811 -4.3910 1.8384 -16.6638

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