GENERAL INFO

Title: 000248944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22Cl2N2O3
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: -1876.81220334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3234 -1.7163 4.1444 4.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0691 -170.2055 -145.5680 10.8066 -16.4692 -4.7816

JOB |

Energies

Energy Value Units
SCF Done: -1876.81215637 Eh
Zero-point correction 0.360521 Eh
Thermal correction to Energy 0.385695 Eh
Thermal correction to Enthalpy 0.386640 Eh
Thermal correction to Gibbs Free Energy 0.299177 Eh
Sum of electronic and zero-point Energies -1876.451635 Eh
Sum of electronic and thermal Energies -1876.426461 Eh
Sum of electronic and thermal Enthalpies -1876.425517 Eh
Sum of electronic and thermal Free Energies -1876.512980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0509 -1.4103 4.3331 4.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7657 -171.2325 -148.2406 10.3493 -21.3220 -1.6715

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