GENERAL INFO

Title: 000271354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15IN2O
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: -661.542367926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8880 -5.3397 0.0418 5.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2942 -104.1025 -113.5653 5.7079 -0.0195 -0.0402

JOB |

Energies

Energy Value Units
SCF Done: -661.542450294 Eh
Zero-point correction 0.245641 Eh
Thermal correction to Energy 0.261946 Eh
Thermal correction to Enthalpy 0.262891 Eh
Thermal correction to Gibbs Free Energy 0.198185 Eh
Sum of electronic and zero-point Energies -661.296809 Eh
Sum of electronic and thermal Energies -661.280504 Eh
Sum of electronic and thermal Enthalpies -661.279560 Eh
Sum of electronic and thermal Free Energies -661.344265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2121 5.2136 0.0069 5.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7181 -103.2299 -113.5652 15.5786 0.0039 0.0015

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