GENERAL INFO

Title: 000224094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9I
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: -511.535764598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2397 -0.3497 0.0001 2.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4469 -82.7716 -101.8573 1.0209 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -511.535760104 Eh
Zero-point correction 0.174392 Eh
Thermal correction to Energy 0.185191 Eh
Thermal correction to Enthalpy 0.186136 Eh
Thermal correction to Gibbs Free Energy 0.136064 Eh
Sum of electronic and zero-point Energies -511.361369 Eh
Sum of electronic and thermal Energies -511.350569 Eh
Sum of electronic and thermal Enthalpies -511.349624 Eh
Sum of electronic and thermal Free Energies -511.399697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2257 -0.4300 0.0001 2.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9411 -82.7585 -101.8574 1.1476 -0.0003 0.0000

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