GENERAL INFO

Title: 000219655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14INO
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: -416.025521878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9237 1.9830 -0.0094 2.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0965 -83.3470 -76.8764 -0.8439 0.1552 -0.7426

JOB |

Energies

Energy Value Units
SCF Done: -416.025433489 Eh
Zero-point correction 0.202351 Eh
Thermal correction to Energy 0.214312 Eh
Thermal correction to Enthalpy 0.215256 Eh
Thermal correction to Gibbs Free Energy 0.161307 Eh
Sum of electronic and zero-point Energies -415.823082 Eh
Sum of electronic and thermal Energies -415.811122 Eh
Sum of electronic and thermal Enthalpies -415.810178 Eh
Sum of electronic and thermal Free Energies -415.864126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2576 -2.4582 -0.0929 2.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2183 -84.1974 -76.9826 -5.6106 0.3292 0.6430

Report data Creative Commons License
This HTML file Creative Commons License