GENERAL INFO

Title: 000219656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20INO
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: -533.779040180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3829 2.1283 -0.6089 2.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2582 -96.2385 -100.3668 -1.6818 -3.3011 1.5286

JOB |

Energies

Energy Value Units
SCF Done: -533.779000192 Eh
Zero-point correction 0.286317 Eh
Thermal correction to Energy 0.303206 Eh
Thermal correction to Enthalpy 0.304151 Eh
Thermal correction to Gibbs Free Energy 0.237807 Eh
Sum of electronic and zero-point Energies -533.492684 Eh
Sum of electronic and thermal Energies -533.475794 Eh
Sum of electronic and thermal Enthalpies -533.474850 Eh
Sum of electronic and thermal Free Energies -533.541193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0417 2.5534 -0.5378 2.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9488 -95.5691 -99.3432 5.0888 -2.4509 3.5211

Report data Creative Commons License
This HTML file Creative Commons License