GENERAL INFO

Title: 000043207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -741.740150401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2953 -1.9107 0.0914 2.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0079 -114.7879 -113.7806 -8.8830 -0.8328 3.9736

JOB |

Energies

Energy Value Units
SCF Done: -741.740138548 Eh
Zero-point correction 0.272732 Eh
Thermal correction to Energy 0.291560 Eh
Thermal correction to Enthalpy 0.292504 Eh
Thermal correction to Gibbs Free Energy 0.220463 Eh
Sum of electronic and zero-point Energies -741.467406 Eh
Sum of electronic and thermal Energies -741.448578 Eh
Sum of electronic and thermal Enthalpies -741.447634 Eh
Sum of electronic and thermal Free Energies -741.519676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7584 1.4948 -0.1103 2.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0268 -108.7844 -113.5634 5.5746 -0.0277 4.4604

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