GENERAL INFO

Title: 000275914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16INO
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: -493.333419050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7223 -1.2796 3.0990 4.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8774 -95.4371 -88.9296 -3.1145 -10.0676 -2.3222

JOB |

Energies

Energy Value Units
SCF Done: -493.333404920 Eh
Zero-point correction 0.238785 Eh
Thermal correction to Energy 0.252244 Eh
Thermal correction to Enthalpy 0.253188 Eh
Thermal correction to Gibbs Free Energy 0.196436 Eh
Sum of electronic and zero-point Energies -493.094620 Eh
Sum of electronic and thermal Energies -493.081161 Eh
Sum of electronic and thermal Enthalpies -493.080216 Eh
Sum of electronic and thermal Free Energies -493.136969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1698 -2.5582 -3.2763 4.3182

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9878 -86.9240 -89.6350 -6.7691 -4.6689 -10.1392

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