GENERAL INFO

Title: 000289843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14Cl2N2O4
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: -2023.24350495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 -0.4975 0.0418 0.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3751 -166.3179 -158.7154 -0.6103 -12.6176 0.4313

JOB |

Energies

Energy Value Units
SCF Done: -2023.24352085 Eh
Zero-point correction 0.285851 Eh
Thermal correction to Energy 0.310436 Eh
Thermal correction to Enthalpy 0.311380 Eh
Thermal correction to Gibbs Free Energy 0.224109 Eh
Sum of electronic and zero-point Energies -2022.957670 Eh
Sum of electronic and thermal Energies -2022.933085 Eh
Sum of electronic and thermal Enthalpies -2022.932141 Eh
Sum of electronic and thermal Free Energies -2023.019412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 0.4991 -0.0079 0.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2673 -166.6489 -158.7991 0.0134 12.5006 0.0051

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