GENERAL INFO

Title: 000107629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84852
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: -357.121259634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2565 0.3523 0.7850 2.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7742 -65.4323 -70.4373 4.9716 3.0217 -4.5323

JOB |

Energies

Energy Value Units
SCF Done: -357.121221586 Eh
Zero-point correction 0.120118 Eh
Thermal correction to Energy 0.128718 Eh
Thermal correction to Enthalpy 0.129663 Eh
Thermal correction to Gibbs Free Energy 0.084819 Eh
Sum of electronic and zero-point Energies -357.001104 Eh
Sum of electronic and thermal Energies -356.992503 Eh
Sum of electronic and thermal Enthalpies -356.991559 Eh
Sum of electronic and thermal Free Energies -357.036402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3168 -1.8320 -0.8608 2.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9773 -69.6277 -71.1703 2.4989 1.9502 -5.3657

Report data Creative Commons License
This HTML file Creative Commons License