GENERAL INFO

Title: 000029012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -357.122166220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6262 -1.3729 0.3020 1.5389

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5872 -62.9951 -67.4414 -4.7157 0.5870 1.9169

JOB |

Energies

Energy Value Units
SCF Done: -357.122155721 Eh
Zero-point correction 0.119918 Eh
Thermal correction to Energy 0.128670 Eh
Thermal correction to Enthalpy 0.129614 Eh
Thermal correction to Gibbs Free Energy 0.083893 Eh
Sum of electronic and zero-point Energies -357.002237 Eh
Sum of electronic and thermal Energies -356.993486 Eh
Sum of electronic and thermal Enthalpies -356.992542 Eh
Sum of electronic and thermal Free Energies -357.038263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6011 1.2194 0.7212 1.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8459 -62.1563 -67.9926 -6.3099 -2.7652 -0.0977

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