GENERAL INFO

Title: 000005128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 I 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: -281.989968211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4191 0.9789 0.0001 1.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3428 -56.2508 -66.4277 2.0494 -0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -281.989958764 Eh
Zero-point correction 0.115657 Eh
Thermal correction to Energy 0.123236 Eh
Thermal correction to Enthalpy 0.124180 Eh
Thermal correction to Gibbs Free Energy 0.081991 Eh
Sum of electronic and zero-point Energies -281.874302 Eh
Sum of electronic and thermal Energies -281.866723 Eh
Sum of electronic and thermal Enthalpies -281.865779 Eh
Sum of electronic and thermal Free Energies -281.907968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6676 0.4372 0.0001 1.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0148 -55.1333 -66.4283 0.2358 -0.0007 0.0002

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