GENERAL INFO

Title: 000211497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18I3NO3
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: -895.984499804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1400 -1.6971 1.0564 4.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1956 -173.5920 -169.6049 3.5014 -10.8858 2.1969

JOB |

Energies

Energy Value Units
SCF Done: -895.984261686 Eh
Zero-point correction 0.299176 Eh
Thermal correction to Energy 0.325528 Eh
Thermal correction to Enthalpy 0.326472 Eh
Thermal correction to Gibbs Free Energy 0.235169 Eh
Sum of electronic and zero-point Energies -895.685086 Eh
Sum of electronic and thermal Energies -895.658734 Eh
Sum of electronic and thermal Enthalpies -895.657790 Eh
Sum of electronic and thermal Free Energies -895.749093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9943 -0.5981 2.1936 4.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1566 -169.2958 -174.9820 -11.4459 6.1193 2.6706

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