GENERAL INFO

Title: 000253752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14INO2
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: -529.234775117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4280 1.4503 -1.4618 2.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2834 -93.3549 -88.9104 -5.1465 -5.3233 -1.3564

JOB |

Energies

Energy Value Units
SCF Done: -529.234887253 Eh
Zero-point correction 0.215143 Eh
Thermal correction to Energy 0.228462 Eh
Thermal correction to Enthalpy 0.229406 Eh
Thermal correction to Gibbs Free Energy 0.172360 Eh
Sum of electronic and zero-point Energies -529.019744 Eh
Sum of electronic and thermal Energies -529.006425 Eh
Sum of electronic and thermal Enthalpies -529.005481 Eh
Sum of electronic and thermal Free Energies -529.062527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1072 2.0192 -1.4802 2.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9538 -79.5705 -89.2960 -6.9635 -6.3220 1.3686

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