GENERAL INFO

Title: 000219913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16INO
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: -455.277153979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2217 0.1706 1.5001 2.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2959 -84.8980 -86.2511 -3.3026 2.0930 4.9878

JOB |

Energies

Energy Value Units
SCF Done: -455.277020579 Eh
Zero-point correction 0.230457 Eh
Thermal correction to Energy 0.243790 Eh
Thermal correction to Enthalpy 0.244734 Eh
Thermal correction to Gibbs Free Energy 0.186935 Eh
Sum of electronic and zero-point Energies -455.046563 Eh
Sum of electronic and thermal Energies -455.033230 Eh
Sum of electronic and thermal Enthalpies -455.032286 Eh
Sum of electronic and thermal Free Energies -455.090086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7045 -1.3285 -1.5949 2.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3270 -93.6523 -82.4660 1.8117 -2.0948 -4.8525

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