GENERAL INFO

Title: 000275918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14INO
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: -454.093189011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6218 0.7968 -2.5043 3.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2528 -88.7675 -80.3796 -7.1346 -8.2900 -0.4627

JOB |

Energies

Energy Value Units
SCF Done: -454.093151951 Eh
Zero-point correction 0.210823 Eh
Thermal correction to Energy 0.222966 Eh
Thermal correction to Enthalpy 0.223910 Eh
Thermal correction to Gibbs Free Energy 0.170320 Eh
Sum of electronic and zero-point Energies -453.882329 Eh
Sum of electronic and thermal Energies -453.870186 Eh
Sum of electronic and thermal Enthalpies -453.869242 Eh
Sum of electronic and thermal Free Energies -453.922832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4189 2.5554 2.6600 3.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1145 -76.8202 -81.5735 -4.2733 -7.4457 -6.6488

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