GENERAL INFO

Title: 000052052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 I 1 N 1 O 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: -455.267411476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0383 4.4867 -0.5755 4.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5174 -89.7330 -85.4015 -1.3447 4.2037 1.6463

JOB |

Energies

Energy Value Units
SCF Done: -455.267375766 Eh
Zero-point correction 0.230084 Eh
Thermal correction to Energy 0.244448 Eh
Thermal correction to Enthalpy 0.245392 Eh
Thermal correction to Gibbs Free Energy 0.185256 Eh
Sum of electronic and zero-point Energies -455.037292 Eh
Sum of electronic and thermal Energies -455.022928 Eh
Sum of electronic and thermal Enthalpies -455.021984 Eh
Sum of electronic and thermal Free Energies -455.082120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1211 3.8196 -1.5663 4.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0587 -84.8676 -85.8101 -1.2762 3.0176 6.1683

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