GENERAL INFO

Title: 000197762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -474.891058246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4853 -0.2616 0.0291 2.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6262 -90.7409 -90.5779 3.5525 0.1157 0.0347

JOB |

Energies

Energy Value Units
SCF Done: -474.891122120 Eh
Zero-point correction 0.201736 Eh
Thermal correction to Energy 0.214319 Eh
Thermal correction to Enthalpy 0.215263 Eh
Thermal correction to Gibbs Free Energy 0.162207 Eh
Sum of electronic and zero-point Energies -474.689386 Eh
Sum of electronic and thermal Energies -474.676803 Eh
Sum of electronic and thermal Enthalpies -474.675859 Eh
Sum of electronic and thermal Free Energies -474.728915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3313 -0.8998 0.0000 2.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0302 -85.5784 -90.5788 -8.0032 -0.0032 0.0057

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