GENERAL INFO

Title: 000211284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24Cl2N2O3
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: -1877.90546487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5694 6.5863 -0.9745 6.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8347 -145.9294 -153.3442 -3.2492 -4.0867 -0.8546

JOB |

Energies

Energy Value Units
SCF Done: -1877.90522535 Eh
Zero-point correction 0.381808 Eh
Thermal correction to Energy 0.405561 Eh
Thermal correction to Enthalpy 0.406505 Eh
Thermal correction to Gibbs Free Energy 0.325302 Eh
Sum of electronic and zero-point Energies -1877.523417 Eh
Sum of electronic and thermal Energies -1877.499664 Eh
Sum of electronic and thermal Enthalpies -1877.498720 Eh
Sum of electronic and thermal Free Energies -1877.579923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7371 6.4467 -0.2714 6.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1667 -144.0020 -152.0677 7.0882 -2.4160 0.0980

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