GENERAL INFO

Title: 000219690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24INO
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: -612.280743277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4811 0.6450 1.2317 2.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6020 -109.5636 -112.4253 -1.6335 5.9659 4.3899

JOB |

Energies

Energy Value Units
SCF Done: -612.280687470 Eh
Zero-point correction 0.341914 Eh
Thermal correction to Energy 0.361795 Eh
Thermal correction to Enthalpy 0.362740 Eh
Thermal correction to Gibbs Free Energy 0.285629 Eh
Sum of electronic and zero-point Energies -611.938774 Eh
Sum of electronic and thermal Energies -611.918892 Eh
Sum of electronic and thermal Enthalpies -611.917948 Eh
Sum of electronic and thermal Free Energies -611.995059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3778 -0.4702 -1.4888 2.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6961 -116.5661 -109.2017 7.7459 2.9804 -5.9901

Report data Creative Commons License
This HTML file Creative Commons License