GENERAL INFO

Title: 000043210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 I 1 O 3
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: -780.992808334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9585 -1.6305 0.9696 2.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8125 -111.7376 -130.9775 13.6706 4.5208 2.5683

JOB |

Energies

Energy Value Units
SCF Done: -780.992826384 Eh
Zero-point correction 0.300915 Eh
Thermal correction to Energy 0.320999 Eh
Thermal correction to Enthalpy 0.321943 Eh
Thermal correction to Gibbs Free Energy 0.246467 Eh
Sum of electronic and zero-point Energies -780.691912 Eh
Sum of electronic and thermal Energies -780.671827 Eh
Sum of electronic and thermal Enthalpies -780.670883 Eh
Sum of electronic and thermal Free Energies -780.746359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4420 0.8893 -0.8262 2.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9020 -103.4473 -131.0206 -6.5070 -4.6283 3.6881

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