GENERAL INFO

Title: 000208939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 I 3 N 2 O 6
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: -1174.32294036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1798 -1.4185 4.3455 4.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7274 -167.9910 -205.5227 0.6879 24.7289 4.7002

JOB |

Energies

Energy Value Units
SCF Done: -1174.32282854 Eh
Zero-point correction 0.281956 Eh
Thermal correction to Energy 0.312272 Eh
Thermal correction to Enthalpy 0.313216 Eh
Thermal correction to Gibbs Free Energy 0.211202 Eh
Sum of electronic and zero-point Energies -1174.040873 Eh
Sum of electronic and thermal Energies -1174.010557 Eh
Sum of electronic and thermal Enthalpies -1174.009612 Eh
Sum of electronic and thermal Free Energies -1174.111626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8752 -0.7501 -4.5790 4.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9433 -167.8152 -210.2570 -3.1299 17.8899 2.5782

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