GENERAL INFO

Title: 000034499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 I 3 N 1 O 3
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: -817.488885602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0640 1.6181 -2.2493 4.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1212 -157.5778 -162.3155 11.3129 -2.5478 5.3904

JOB |

Energies

Energy Value Units
SCF Done: -817.488946142 Eh
Zero-point correction 0.244023 Eh
Thermal correction to Energy 0.267283 Eh
Thermal correction to Enthalpy 0.268227 Eh
Thermal correction to Gibbs Free Energy 0.183385 Eh
Sum of electronic and zero-point Energies -817.244923 Eh
Sum of electronic and thermal Energies -817.221664 Eh
Sum of electronic and thermal Enthalpies -817.220719 Eh
Sum of electronic and thermal Free Energies -817.305561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4659 -0.5928 -2.1716 4.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7899 -153.6891 -163.5283 11.5488 7.2698 -2.2789

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