GENERAL INFO

Title: 000059619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 I 3 N 1 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: -967.733247568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8025 4.4198 0.6301 6.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2066 -179.3735 -165.9445 -12.7728 1.3963 9.3119

JOB |

Energies

Energy Value Units
SCF Done: -967.732934658 Eh
Zero-point correction 0.250926 Eh
Thermal correction to Energy 0.276557 Eh
Thermal correction to Enthalpy 0.277501 Eh
Thermal correction to Gibbs Free Energy 0.187974 Eh
Sum of electronic and zero-point Energies -967.482009 Eh
Sum of electronic and thermal Energies -967.456378 Eh
Sum of electronic and thermal Enthalpies -967.455433 Eh
Sum of electronic and thermal Free Energies -967.544961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9933 5.1975 0.1313 6.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1381 -186.0837 -167.2932 -4.9131 -0.0693 10.8354

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