GENERAL INFO

Title: 000282163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16INO2
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: -606.526828776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5293 4.0311 0.8744 4.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9722 -107.9840 -94.4222 2.4899 3.2205 -1.3571

JOB |

Energies

Energy Value Units
SCF Done: -606.526739019 Eh
Zero-point correction 0.245884 Eh
Thermal correction to Energy 0.262311 Eh
Thermal correction to Enthalpy 0.263255 Eh
Thermal correction to Gibbs Free Energy 0.199039 Eh
Sum of electronic and zero-point Energies -606.280855 Eh
Sum of electronic and thermal Energies -606.264428 Eh
Sum of electronic and thermal Enthalpies -606.263484 Eh
Sum of electronic and thermal Free Energies -606.327700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4962 3.8396 0.5627 4.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1658 -102.7741 -94.5217 -0.3928 2.9369 -1.4187

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