GENERAL INFO

Title: 000068257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40548
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: -357.113931444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4610 3.1391 -0.0001 3.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7449 -63.4194 -71.7244 4.4110 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -357.113985131 Eh
Zero-point correction 0.119911 Eh
Thermal correction to Energy 0.128548 Eh
Thermal correction to Enthalpy 0.129492 Eh
Thermal correction to Gibbs Free Energy 0.084590 Eh
Sum of electronic and zero-point Energies -356.994074 Eh
Sum of electronic and thermal Energies -356.985438 Eh
Sum of electronic and thermal Enthalpies -356.984493 Eh
Sum of electronic and thermal Free Energies -357.029395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0699 0.8045 0.0001 3.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9905 -55.9855 -71.7249 4.2862 -0.0001 0.0000

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