GENERAL INFO

Title: 000258322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16Cl2N2O2
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: -1874.19539287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 2.8561 -0.0035 2.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8880 -173.7187 -140.4572 0.0067 1.1356 0.0759

JOB |

Energies

Energy Value Units
SCF Done: -1874.19552060 Eh
Zero-point correction 0.303330 Eh
Thermal correction to Energy 0.324554 Eh
Thermal correction to Enthalpy 0.325498 Eh
Thermal correction to Gibbs Free Energy 0.249745 Eh
Sum of electronic and zero-point Energies -1873.892191 Eh
Sum of electronic and thermal Energies -1873.870966 Eh
Sum of electronic and thermal Enthalpies -1873.870022 Eh
Sum of electronic and thermal Free Energies -1873.945776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 2.8563 0.0051 2.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8593 -175.3001 -140.4804 0.0014 -1.5205 -0.0157

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