GENERAL INFO

Title: 000213950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18Cl2N2O2
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: -2065.63228565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1547 1.6185 3.6042 4.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9309 -161.9704 -196.4891 -6.7221 -7.1564 19.0465

JOB |

Energies

Energy Value Units
SCF Done: -2065.63226104 Eh
Zero-point correction 0.352613 Eh
Thermal correction to Energy 0.377550 Eh
Thermal correction to Enthalpy 0.378494 Eh
Thermal correction to Gibbs Free Energy 0.293497 Eh
Sum of electronic and zero-point Energies -2065.279648 Eh
Sum of electronic and thermal Energies -2065.254711 Eh
Sum of electronic and thermal Enthalpies -2065.253767 Eh
Sum of electronic and thermal Free Energies -2065.338764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4841 -1.0059 3.7056 4.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0769 -169.7337 -190.7983 -5.3705 6.2420 -24.5092

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