GENERAL INFO

Title: 000282142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14INO2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -567.265980514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6506 -1.1166 0.6652 1.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7728 -95.7879 -91.9242 -5.7429 -5.0360 -2.1443

JOB |

Energies

Energy Value Units
SCF Done: -567.266053530 Eh
Zero-point correction 0.218293 Eh
Thermal correction to Energy 0.232736 Eh
Thermal correction to Enthalpy 0.233680 Eh
Thermal correction to Gibbs Free Energy 0.175201 Eh
Sum of electronic and zero-point Energies -567.047761 Eh
Sum of electronic and thermal Energies -567.033318 Eh
Sum of electronic and thermal Enthalpies -567.032373 Eh
Sum of electronic and thermal Free Energies -567.090852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0536 1.1503 -0.8868 1.4534

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9545 -85.9474 -91.5318 5.6850 4.7298 0.5876

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