GENERAL INFO

Title: 000003729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -533.517659070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6551 -0.8936 -0.1413 2.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6037 -94.3203 -105.1004 1.2014 1.5268 -2.1297

JOB |

Energies

Energy Value Units
SCF Done: -533.517698409 Eh
Zero-point correction 0.270782 Eh
Thermal correction to Energy 0.285826 Eh
Thermal correction to Enthalpy 0.286771 Eh
Thermal correction to Gibbs Free Energy 0.226191 Eh
Sum of electronic and zero-point Energies -533.246916 Eh
Sum of electronic and thermal Energies -533.231872 Eh
Sum of electronic and thermal Enthalpies -533.230928 Eh
Sum of electronic and thermal Free Energies -533.291508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6461 0.7664 0.5263 2.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3306 -93.9400 -105.3476 -2.3437 -2.1870 1.1084

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