GENERAL INFO

Title: 000252087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24Cl2N2O4
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: -2105.36492530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0019 -1.2347 1.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3417 -191.9342 -181.1939 23.4619 0.0211 -0.0142

JOB |

Energies

Energy Value Units
SCF Done: -2105.36493029 Eh
Zero-point correction 0.411588 Eh
Thermal correction to Energy 0.438196 Eh
Thermal correction to Enthalpy 0.439140 Eh
Thermal correction to Gibbs Free Energy 0.352049 Eh
Sum of electronic and zero-point Energies -2104.953342 Eh
Sum of electronic and thermal Energies -2104.926734 Eh
Sum of electronic and thermal Enthalpies -2104.925790 Eh
Sum of electronic and thermal Free Energies -2105.012881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0003 -1.2347 1.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9844 -192.2913 -181.4848 23.0008 0.0068 0.0002

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