GENERAL INFO

Title: 000028503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -321.245032607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5643 0.0097 -0.1368 2.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5074 -63.5512 -71.9684 0.0534 2.8090 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -321.245015457 Eh
Zero-point correction 0.144809 Eh
Thermal correction to Energy 0.153530 Eh
Thermal correction to Enthalpy 0.154474 Eh
Thermal correction to Gibbs Free Energy 0.108052 Eh
Sum of electronic and zero-point Energies -321.100207 Eh
Sum of electronic and thermal Energies -321.091486 Eh
Sum of electronic and thermal Enthalpies -321.090542 Eh
Sum of electronic and thermal Free Energies -321.136963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5585 -0.0007 -0.2224 2.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9463 -63.5510 -71.8086 -0.0017 -2.9450 -0.0003

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