GENERAL INFO

Title: 000217474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25Cl2N3O
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: -1973.23507223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8663 -1.7851 -0.6064 3.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4452 -162.2611 -191.1793 12.3096 -10.0784 -8.3578

JOB |

Energies

Energy Value Units
SCF Done: -1973.23492705 Eh
Zero-point correction 0.420894 Eh
Thermal correction to Energy 0.446819 Eh
Thermal correction to Enthalpy 0.447763 Eh
Thermal correction to Gibbs Free Energy 0.361514 Eh
Sum of electronic and zero-point Energies -1972.814033 Eh
Sum of electronic and thermal Energies -1972.788109 Eh
Sum of electronic and thermal Enthalpies -1972.787164 Eh
Sum of electronic and thermal Free Energies -1972.873413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7585 -2.0348 0.1318 3.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8751 -167.1943 -185.2986 -6.9100 -12.2442 15.1297

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