GENERAL INFO

Title: 000199386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 I 3 N 3 O 2 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: -1114.84269764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0738 0.5320 -4.4561 4.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5930 -156.5380 -176.1631 6.0080 -7.9272 7.2841

JOB |

Energies

Energy Value Units
SCF Done: -1114.84274610 Eh
Zero-point correction 0.205586 Eh
Thermal correction to Energy 0.228072 Eh
Thermal correction to Enthalpy 0.229016 Eh
Thermal correction to Gibbs Free Energy 0.146351 Eh
Sum of electronic and zero-point Energies -1114.637160 Eh
Sum of electronic and thermal Energies -1114.614674 Eh
Sum of electronic and thermal Enthalpies -1114.613730 Eh
Sum of electronic and thermal Free Energies -1114.696395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0842 -0.0852 4.4872 4.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8256 -153.6909 -177.0146 -4.9542 15.8363 4.4104

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