GENERAL INFO

Title: 000267528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18Cl2N2O2
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: -1989.54598075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7231 -4.4188 -2.8198 5.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8540 -165.3832 -177.0510 14.4694 12.7823 1.9277

JOB |

Energies

Energy Value Units
SCF Done: -1989.54599488 Eh
Zero-point correction 0.341870 Eh
Thermal correction to Energy 0.366063 Eh
Thermal correction to Enthalpy 0.367008 Eh
Thermal correction to Gibbs Free Energy 0.283690 Eh
Sum of electronic and zero-point Energies -1989.204125 Eh
Sum of electronic and thermal Energies -1989.179931 Eh
Sum of electronic and thermal Enthalpies -1989.178987 Eh
Sum of electronic and thermal Free Energies -1989.262305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0196 -4.6645 -1.4715 5.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7872 -156.2583 -173.8329 10.2555 7.2221 4.7949

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