GENERAL INFO

Title: 000206432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16Cl2N2O4
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: -2024.44442703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2935 1.7594 4.2460 5.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1873 -174.1641 -161.8912 6.2430 -8.2896 -3.4332

JOB |

Energies

Energy Value Units
SCF Done: -2024.44438347 Eh
Zero-point correction 0.308845 Eh
Thermal correction to Energy 0.333163 Eh
Thermal correction to Enthalpy 0.334108 Eh
Thermal correction to Gibbs Free Energy 0.249997 Eh
Sum of electronic and zero-point Energies -2024.135539 Eh
Sum of electronic and thermal Energies -2024.111220 Eh
Sum of electronic and thermal Enthalpies -2024.110276 Eh
Sum of electronic and thermal Free Energies -2024.194387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2845 2.0247 4.1341 5.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7652 -169.4349 -160.3820 11.1267 -8.2122 -5.1631

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