GENERAL INFO

Title: 000216822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2N2O4
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: -2025.65488744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2542 -2.9872 -3.1416 5.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9880 -166.3561 -174.3497 2.6186 -2.5621 -0.1891

JOB |

Energies

Energy Value Units
SCF Done: -2025.65484464 Eh
Zero-point correction 0.330342 Eh
Thermal correction to Energy 0.355703 Eh
Thermal correction to Enthalpy 0.356647 Eh
Thermal correction to Gibbs Free Energy 0.269473 Eh
Sum of electronic and zero-point Energies -2025.324503 Eh
Sum of electronic and thermal Energies -2025.299142 Eh
Sum of electronic and thermal Enthalpies -2025.298198 Eh
Sum of electronic and thermal Free Energies -2025.385372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3423 -1.3355 -4.0540 5.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3885 -169.6700 -171.1648 -1.6696 1.3245 3.9320

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