GENERAL INFO

Title: 000144014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -435.361281398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6169 0.5452 -0.2337 2.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1796 -76.7534 -86.3201 -1.1366 0.0640 0.6536

JOB |

Energies

Energy Value Units
SCF Done: -435.361408418 Eh
Zero-point correction 0.162821 Eh
Thermal correction to Energy 0.171963 Eh
Thermal correction to Enthalpy 0.172907 Eh
Thermal correction to Gibbs Free Energy 0.126715 Eh
Sum of electronic and zero-point Energies -435.198587 Eh
Sum of electronic and thermal Energies -435.189446 Eh
Sum of electronic and thermal Enthalpies -435.188502 Eh
Sum of electronic and thermal Free Energies -435.234693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6734 0.1961 -0.1233 2.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0680 -76.6136 -86.3048 0.9633 -0.1398 0.6720

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