GENERAL INFO

Title: 000123870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -415.769109348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5428 -0.9257 -0.6125 2.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4448 -75.5479 -83.1374 4.1446 4.0261 2.9889

JOB |

Energies

Energy Value Units
SCF Done: -415.769066378 Eh
Zero-point correction 0.187933 Eh
Thermal correction to Energy 0.199680 Eh
Thermal correction to Enthalpy 0.200624 Eh
Thermal correction to Gibbs Free Energy 0.147904 Eh
Sum of electronic and zero-point Energies -415.581133 Eh
Sum of electronic and thermal Energies -415.569387 Eh
Sum of electronic and thermal Enthalpies -415.568443 Eh
Sum of electronic and thermal Free Energies -415.621163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5330 0.9173 0.6631 2.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7488 -75.1948 -83.4219 -6.1424 -4.3224 2.2089

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