GENERAL INFO

Title: 000195464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 I 1 N 1 O 2
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: -605.273292080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3435 -0.5735 3.2181 3.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9942 -82.1608 -103.3464 5.5307 -1.5676 3.8761

JOB |

Energies

Energy Value Units
SCF Done: -605.273252037 Eh
Zero-point correction 0.222728 Eh
Thermal correction to Energy 0.238939 Eh
Thermal correction to Enthalpy 0.239883 Eh
Thermal correction to Gibbs Free Energy 0.176537 Eh
Sum of electronic and zero-point Energies -605.050524 Eh
Sum of electronic and thermal Energies -605.034313 Eh
Sum of electronic and thermal Enthalpies -605.033369 Eh
Sum of electronic and thermal Free Energies -605.096715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3194 -0.9139 3.1479 3.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4676 -80.9307 -104.0550 1.0337 -5.7301 4.1530

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