GENERAL INFO

Title: 000182985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -892.729347507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5038 -0.0736 -0.0006 6.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5153 -124.8049 -144.9659 -0.3912 0.0014 0.0473

JOB |

Energies

Energy Value Units
SCF Done: -892.729344973 Eh
Zero-point correction 0.276481 Eh
Thermal correction to Energy 0.293502 Eh
Thermal correction to Enthalpy 0.294446 Eh
Thermal correction to Gibbs Free Energy 0.228110 Eh
Sum of electronic and zero-point Energies -892.452864 Eh
Sum of electronic and thermal Energies -892.435843 Eh
Sum of electronic and thermal Enthalpies -892.434899 Eh
Sum of electronic and thermal Free Energies -892.501235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5043 -0.0053 -0.0001 6.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1849 -124.7970 -144.9661 0.1636 0.0028 0.0219

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