GENERAL INFO

Title: 000268615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16I2O3
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: -1056.99260762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5142 -1.0014 1.9631 2.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8182 -181.3228 -169.3033 -4.7121 -0.6777 0.6534

JOB |

Energies

Energy Value Units
SCF Done: -1056.99259981 Eh
Zero-point correction 0.309782 Eh
Thermal correction to Energy 0.333943 Eh
Thermal correction to Enthalpy 0.334887 Eh
Thermal correction to Gibbs Free Energy 0.247436 Eh
Sum of electronic and zero-point Energies -1056.682817 Eh
Sum of electronic and thermal Energies -1056.658657 Eh
Sum of electronic and thermal Enthalpies -1056.657712 Eh
Sum of electronic and thermal Free Energies -1056.745164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2583 -1.5710 1.6076 2.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9005 -169.5094 -176.2670 -3.4376 -6.6722 -4.3675

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