GENERAL INFO

Title: 000025671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 I 3 N 1 O 4
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: -892.656452459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3396 2.7795 0.4935 3.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9405 -159.0806 -172.0643 -2.1481 11.6437 2.8780

JOB |

Energies

Energy Value Units
SCF Done: -892.656492358 Eh
Zero-point correction 0.250625 Eh
Thermal correction to Energy 0.274400 Eh
Thermal correction to Enthalpy 0.275345 Eh
Thermal correction to Gibbs Free Energy 0.188733 Eh
Sum of electronic and zero-point Energies -892.405868 Eh
Sum of electronic and thermal Energies -892.382092 Eh
Sum of electronic and thermal Enthalpies -892.381148 Eh
Sum of electronic and thermal Free Energies -892.467760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1670 -2.7301 -0.9780 3.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0009 -160.1526 -172.8202 -0.0878 -11.7932 3.8468

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