GENERAL INFO

Title: 000001290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 I 1 N 1 O 3 P 1
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: -981.767932982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5211 1.1587 -1.6378 2.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4583 -117.8147 -104.9757 -0.4710 1.7791 -10.2509

JOB |

Energies

Energy Value Units
SCF Done: -981.767945125 Eh
Zero-point correction 0.186915 Eh
Thermal correction to Energy 0.203305 Eh
Thermal correction to Enthalpy 0.204249 Eh
Thermal correction to Gibbs Free Energy 0.137208 Eh
Sum of electronic and zero-point Energies -981.581030 Eh
Sum of electronic and thermal Energies -981.564640 Eh
Sum of electronic and thermal Enthalpies -981.563696 Eh
Sum of electronic and thermal Free Energies -981.630737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7387 1.3295 1.2419 2.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5276 -109.0540 -111.9928 -1.5016 -2.1390 12.8227

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