GENERAL INFO

Title: 000003737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 I 3 N 2 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: -868.226487988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7449 -0.7521 1.9658 3.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2000 -147.0450 -165.4030 2.2194 -23.4305 8.5991

JOB |

Energies

Energy Value Units
SCF Done: -868.226461376 Eh
Zero-point correction 0.185655 Eh
Thermal correction to Energy 0.208710 Eh
Thermal correction to Enthalpy 0.209654 Eh
Thermal correction to Gibbs Free Energy 0.126195 Eh
Sum of electronic and zero-point Energies -868.040806 Eh
Sum of electronic and thermal Energies -868.017752 Eh
Sum of electronic and thermal Enthalpies -868.016808 Eh
Sum of electronic and thermal Free Energies -868.100266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5479 0.6032 2.2595 3.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1582 -145.4693 -169.9119 -0.9923 20.2596 -6.5820

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