GENERAL INFO

Title: 000200608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -742.909268342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2878 1.0813 3.0081 3.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4509 -111.8644 -125.1761 -5.1694 -11.9973 -0.5907

JOB |

Energies

Energy Value Units
SCF Done: -742.909339625 Eh
Zero-point correction 0.294152 Eh
Thermal correction to Energy 0.313792 Eh
Thermal correction to Enthalpy 0.314736 Eh
Thermal correction to Gibbs Free Energy 0.243538 Eh
Sum of electronic and zero-point Energies -742.615188 Eh
Sum of electronic and thermal Energies -742.595548 Eh
Sum of electronic and thermal Enthalpies -742.594603 Eh
Sum of electronic and thermal Free Energies -742.665801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4926 0.1180 -3.0373 3.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6695 -113.0667 -124.3121 0.4002 16.9876 2.3778

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