GENERAL INFO

Title: 000192572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 I 1 O 6
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: -775.651154764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0518 2.9593 0.6949 3.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0658 -109.8395 -112.2295 18.6358 3.9601 2.2816

JOB |

Energies

Energy Value Units
SCF Done: -775.651141105 Eh
Zero-point correction 0.233343 Eh
Thermal correction to Energy 0.251223 Eh
Thermal correction to Enthalpy 0.252167 Eh
Thermal correction to Gibbs Free Energy 0.184392 Eh
Sum of electronic and zero-point Energies -775.417798 Eh
Sum of electronic and thermal Energies -775.399918 Eh
Sum of electronic and thermal Enthalpies -775.398974 Eh
Sum of electronic and thermal Free Energies -775.466749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3260 2.1619 1.8359 3.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2837 -90.0939 -106.2679 -15.2585 1.6591 -13.6753

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