GENERAL INFO

Title: 000043201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 I 1 O 5
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: -930.097342494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7810 0.1154 -1.1532 3.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9260 -125.5125 -137.8024 -12.5317 -6.0154 -7.9486

JOB |

Energies

Energy Value Units
SCF Done: -930.097303081 Eh
Zero-point correction 0.285586 Eh
Thermal correction to Energy 0.307493 Eh
Thermal correction to Enthalpy 0.308438 Eh
Thermal correction to Gibbs Free Energy 0.227011 Eh
Sum of electronic and zero-point Energies -929.811717 Eh
Sum of electronic and thermal Energies -929.789810 Eh
Sum of electronic and thermal Enthalpies -929.788865 Eh
Sum of electronic and thermal Free Energies -929.870292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6865 0.5919 1.2287 3.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9310 -117.2104 -138.9842 11.9545 10.7517 -4.2497

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