GENERAL INFO

Title: 000127077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 I 1 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: -943.709280305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8272 -0.5669 -0.4987 1.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2500 -146.4370 -133.6013 7.7165 6.8005 2.5562

JOB |

Energies

Energy Value Units
SCF Done: -943.709220680 Eh
Zero-point correction 0.229491 Eh
Thermal correction to Energy 0.249237 Eh
Thermal correction to Enthalpy 0.250182 Eh
Thermal correction to Gibbs Free Energy 0.174554 Eh
Sum of electronic and zero-point Energies -943.479730 Eh
Sum of electronic and thermal Energies -943.459983 Eh
Sum of electronic and thermal Enthalpies -943.459039 Eh
Sum of electronic and thermal Free Energies -943.534667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9091 0.3668 -0.5408 1.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8929 -140.8828 -133.6570 18.0908 -4.9616 -3.2468

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