GENERAL INFO

Title: 000032294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19655
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: -892.605935503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7270 -1.5543 1.8011 3.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4199 -161.3886 -172.9779 12.2351 17.1271 -4.0898

JOB |

Energies

Energy Value Units
SCF Done: -892.605968223 Eh
Zero-point correction 0.247137 Eh
Thermal correction to Energy 0.271794 Eh
Thermal correction to Enthalpy 0.272738 Eh
Thermal correction to Gibbs Free Energy 0.184846 Eh
Sum of electronic and zero-point Energies -892.358831 Eh
Sum of electronic and thermal Energies -892.334174 Eh
Sum of electronic and thermal Enthalpies -892.333230 Eh
Sum of electronic and thermal Free Energies -892.421122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5448 -1.7803 -1.8601 3.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9800 -162.1903 -169.5467 -11.2151 19.3649 0.1468

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