GENERAL INFO

Title: 000222502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25Cl2NO
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: -1673.58494379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0487 -1.8842 -3.8537 6.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8851 -130.8345 -139.2995 -5.3697 -2.4255 2.2373

JOB |

Energies

Energy Value Units
SCF Done: -1673.58496225 Eh
Zero-point correction 0.378091 Eh
Thermal correction to Energy 0.401141 Eh
Thermal correction to Enthalpy 0.402085 Eh
Thermal correction to Gibbs Free Energy 0.321510 Eh
Sum of electronic and zero-point Energies -1673.206872 Eh
Sum of electronic and thermal Energies -1673.183821 Eh
Sum of electronic and thermal Enthalpies -1673.182877 Eh
Sum of electronic and thermal Free Energies -1673.263452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2550 -2.4699 -3.1903 6.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4323 -129.3906 -139.0626 -3.6615 0.7989 1.3838

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