GENERAL INFO

Title: 000262214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14IN
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: -454.998011578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5579 0.3926 -1.7884 5.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9845 -82.8036 -86.8039 3.3441 -10.9531 0.9220

JOB |

Energies

Energy Value Units
SCF Done: -454.998026267 Eh
Zero-point correction 0.220158 Eh
Thermal correction to Energy 0.230670 Eh
Thermal correction to Enthalpy 0.231615 Eh
Thermal correction to Gibbs Free Energy 0.181662 Eh
Sum of electronic and zero-point Energies -454.777869 Eh
Sum of electronic and thermal Energies -454.767356 Eh
Sum of electronic and thermal Enthalpies -454.766412 Eh
Sum of electronic and thermal Free Energies -454.816364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7445 0.0195 1.1143 5.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0855 -82.5128 -84.5829 0.0367 4.6838 -0.0004

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