GENERAL INFO

Title: 000219651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18INO
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: -494.528000129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4618 -0.3099 1.2444 2.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8363 -91.7491 -92.0569 -4.1425 -3.7872 -4.6143

JOB |

Energies

Energy Value Units
SCF Done: -494.528123448 Eh
Zero-point correction 0.258513 Eh
Thermal correction to Energy 0.274110 Eh
Thermal correction to Enthalpy 0.275055 Eh
Thermal correction to Gibbs Free Energy 0.210411 Eh
Sum of electronic and zero-point Energies -494.269610 Eh
Sum of electronic and thermal Energies -494.254013 Eh
Sum of electronic and thermal Enthalpies -494.253069 Eh
Sum of electronic and thermal Free Energies -494.317713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1846 -0.9539 -1.4218 2.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9050 -100.0626 -89.3919 5.8084 0.0391 -5.2542

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