GENERAL INFO

Title: 000243607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10I2O2
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: -407.417895953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2925 0.9361 -1.1283 2.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1308 -95.2670 -91.5254 -1.0444 -2.3038 -2.7675

JOB |

Energies

Energy Value Units
SCF Done: -407.417900783 Eh
Zero-point correction 0.154701 Eh
Thermal correction to Energy 0.165700 Eh
Thermal correction to Enthalpy 0.166644 Eh
Thermal correction to Gibbs Free Energy 0.113290 Eh
Sum of electronic and zero-point Energies -407.263199 Eh
Sum of electronic and thermal Energies -407.252201 Eh
Sum of electronic and thermal Enthalpies -407.251256 Eh
Sum of electronic and thermal Free Energies -407.304611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7693 2.5237 0.6673 2.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1541 -86.8357 -91.5466 -5.4465 0.7914 3.7617

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