GENERAL INFO

Title: 000275923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26INO2
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: -764.730718298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3048 0.8609 -0.8553 1.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5010 -128.9642 -129.7086 5.1308 -4.9481 6.3740

JOB |

Energies

Energy Value Units
SCF Done: -764.730676885 Eh
Zero-point correction 0.384352 Eh
Thermal correction to Energy 0.404860 Eh
Thermal correction to Enthalpy 0.405804 Eh
Thermal correction to Gibbs Free Energy 0.333816 Eh
Sum of electronic and zero-point Energies -764.346325 Eh
Sum of electronic and thermal Energies -764.325817 Eh
Sum of electronic and thermal Enthalpies -764.324873 Eh
Sum of electronic and thermal Free Energies -764.396861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1719 0.4179 0.1241 1.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6600 -117.0051 -123.1290 -4.4868 -1.5370 -0.0403

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