GENERAL INFO

Title: 000079136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 I 1 O 1
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: -204.890123116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2447 -2.3425 0.9965 3.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4953 -43.6192 -46.8709 -2.2305 -1.5571 0.7348

JOB |

Energies

Energy Value Units
SCF Done: -204.890129316 Eh
Zero-point correction 0.096171 Eh
Thermal correction to Energy 0.102906 Eh
Thermal correction to Enthalpy 0.103850 Eh
Thermal correction to Gibbs Free Energy 0.063247 Eh
Sum of electronic and zero-point Energies -204.793958 Eh
Sum of electronic and thermal Energies -204.787223 Eh
Sum of electronic and thermal Enthalpies -204.786279 Eh
Sum of electronic and thermal Free Energies -204.826883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6353 1.6690 1.3383 3.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7558 -41.9825 -47.0447 0.9108 2.7900 -0.5687

Report data Creative Commons License
This HTML file Creative Commons License