GENERAL INFO

Title: 000256450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22Cl2N2O
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: -1878.76934971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2557 2.8864 -0.8312 3.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2937 -148.6159 -175.0167 12.3179 -4.4906 -7.7723

JOB |

Energies

Energy Value Units
SCF Done: -1878.76936127 Eh
Zero-point correction 0.376941 Eh
Thermal correction to Energy 0.401185 Eh
Thermal correction to Enthalpy 0.402129 Eh
Thermal correction to Gibbs Free Energy 0.319169 Eh
Sum of electronic and zero-point Energies -1878.392421 Eh
Sum of electronic and thermal Energies -1878.368176 Eh
Sum of electronic and thermal Enthalpies -1878.367232 Eh
Sum of electronic and thermal Free Energies -1878.450192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3156 -2.3993 -1.7649 3.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0925 -156.6593 -166.7590 11.8953 9.4195 14.6086

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