GENERAL INFO

Title: 000152251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 I 1 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -416.115306556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6503 0.0471 0.0007 7.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0551 -65.0308 -77.0607 -0.2480 -0.0048 0.0578

JOB |

Energies

Energy Value Units
SCF Done: -416.115302719 Eh
Zero-point correction 0.201458 Eh
Thermal correction to Energy 0.213014 Eh
Thermal correction to Enthalpy 0.213958 Eh
Thermal correction to Gibbs Free Energy 0.162698 Eh
Sum of electronic and zero-point Energies -415.913845 Eh
Sum of electronic and thermal Energies -415.902289 Eh
Sum of electronic and thermal Enthalpies -415.901344 Eh
Sum of electronic and thermal Free Energies -415.952604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7586 0.0143 0.0003 14.7586

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.8899 -65.0328 -77.0610 -0.1389 0.0001 0.0000

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