GENERAL INFO

Title: 000211241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14I3NO5
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: -967.749748782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7005 -1.9587 -2.1379 4.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7559 -169.1761 -172.5266 -2.5206 16.2292 -3.9284

JOB |

Energies

Energy Value Units
SCF Done: -967.749444166 Eh
Zero-point correction 0.251355 Eh
Thermal correction to Energy 0.276076 Eh
Thermal correction to Enthalpy 0.277020 Eh
Thermal correction to Gibbs Free Energy 0.188681 Eh
Sum of electronic and zero-point Energies -967.498089 Eh
Sum of electronic and thermal Energies -967.473368 Eh
Sum of electronic and thermal Enthalpies -967.472424 Eh
Sum of electronic and thermal Free Energies -967.560763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6044 -0.6778 -2.9405 4.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6564 -165.8472 -172.3294 -11.0790 13.5410 -4.7972

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