GENERAL INFO

Title: 000269078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8INO
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: -640.716676361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4198 -1.2813 -0.0001 1.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4657 -85.8968 -112.6286 -4.3080 0.0006 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -640.716619343 Eh
Zero-point correction 0.171577 Eh
Thermal correction to Energy 0.184287 Eh
Thermal correction to Enthalpy 0.185231 Eh
Thermal correction to Gibbs Free Energy 0.130994 Eh
Sum of electronic and zero-point Energies -640.545042 Eh
Sum of electronic and thermal Energies -640.532332 Eh
Sum of electronic and thermal Enthalpies -640.531388 Eh
Sum of electronic and thermal Free Energies -640.585625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7971 0.6530 0.0001 1.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6139 -84.0658 -112.6289 -1.8339 -0.0006 -0.0012

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