GENERAL INFO

Title: 000126700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 I 1 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: -808.468619166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1434 -4.0862 -2.7231 7.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1303 -119.1129 -106.3460 12.3564 18.3362 -9.1594

JOB |

Energies

Energy Value Units
SCF Done: -808.468589971 Eh
Zero-point correction 0.204183 Eh
Thermal correction to Energy 0.220299 Eh
Thermal correction to Enthalpy 0.221244 Eh
Thermal correction to Gibbs Free Energy 0.157699 Eh
Sum of electronic and zero-point Energies -808.264407 Eh
Sum of electronic and thermal Energies -808.248291 Eh
Sum of electronic and thermal Enthalpies -808.247346 Eh
Sum of electronic and thermal Free Energies -808.310891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8807 5.4142 -2.9525 7.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0590 -122.1613 -107.2657 17.8295 -19.2826 13.8114

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