GENERAL INFO

Title: 000207373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 I 4 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: -1145.89730011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4823 0.8622 0.3678 1.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6829 -199.1727 -213.0070 7.0199 -26.7160 4.8036

JOB |

Energies

Energy Value Units
SCF Done: -1145.89717428 Eh
Zero-point correction 0.244842 Eh
Thermal correction to Energy 0.274616 Eh
Thermal correction to Enthalpy 0.275561 Eh
Thermal correction to Gibbs Free Energy 0.173735 Eh
Sum of electronic and zero-point Energies -1145.652333 Eh
Sum of electronic and thermal Energies -1145.622558 Eh
Sum of electronic and thermal Enthalpies -1145.621614 Eh
Sum of electronic and thermal Free Energies -1145.723439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4858 0.9313 0.0494 1.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6442 -198.1245 -211.0312 -5.1180 -28.0664 -2.0673

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