GENERAL INFO

Title: 000210198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 Cl 2 N 2 O 1
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: -1914.43833144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9767 0.9514 -0.5835 2.2700

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2773 -149.5627 -170.6186 6.2094 -2.1214 0.3437

JOB |

Energies

Energy Value Units
SCF Done: -1914.43840401 Eh
Zero-point correction 0.336314 Eh
Thermal correction to Energy 0.360068 Eh
Thermal correction to Enthalpy 0.361012 Eh
Thermal correction to Gibbs Free Energy 0.280545 Eh
Sum of electronic and zero-point Energies -1914.102090 Eh
Sum of electronic and thermal Energies -1914.078336 Eh
Sum of electronic and thermal Enthalpies -1914.077392 Eh
Sum of electronic and thermal Free Energies -1914.157859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8714 1.2413 -0.3230 2.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3612 -151.7005 -169.9613 7.6992 -0.8110 2.8355

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