GENERAL INFO

Title: 000280832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11INO5P
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: -1131.97371025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0646 0.6986 -5.2266 8.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9352 -116.3527 -124.2126 -6.6493 9.1036 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1131.97361125 Eh
Zero-point correction 0.194938 Eh
Thermal correction to Energy 0.213645 Eh
Thermal correction to Enthalpy 0.214589 Eh
Thermal correction to Gibbs Free Energy 0.141939 Eh
Sum of electronic and zero-point Energies -1131.778673 Eh
Sum of electronic and thermal Energies -1131.759967 Eh
Sum of electronic and thermal Enthalpies -1131.759023 Eh
Sum of electronic and thermal Free Energies -1131.831673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1169 3.8774 3.4839 8.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4530 -116.3643 -122.9656 1.0953 1.2979 -3.5076

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