GENERAL INFO

Title: 000039523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 I 3 N 3 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: -1115.24252398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4991 0.0823 -3.8859 3.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5299 -174.9114 -206.8471 8.0767 9.4097 20.6725

JOB |

Energies

Energy Value Units
SCF Done: -1115.24241863 Eh
Zero-point correction 0.268054 Eh
Thermal correction to Energy 0.295165 Eh
Thermal correction to Enthalpy 0.296109 Eh
Thermal correction to Gibbs Free Energy 0.203471 Eh
Sum of electronic and zero-point Energies -1114.974365 Eh
Sum of electronic and thermal Energies -1114.947253 Eh
Sum of electronic and thermal Enthalpies -1114.946309 Eh
Sum of electronic and thermal Free Energies -1115.038947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3959 -0.0350 3.8985 3.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5192 -173.0855 -205.4134 -8.8929 11.4203 -20.5289

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