GENERAL INFO

Title: 000279504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H25Cl2N3O2
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: -2200.60082798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7630 0.9374 2.2236 3.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2855 -201.0927 -194.5047 10.2347 6.7517 9.1256

JOB |

Energies

Energy Value Units
SCF Done: -2200.60083068 Eh
Zero-point correction 0.443574 Eh
Thermal correction to Energy 0.474822 Eh
Thermal correction to Enthalpy 0.475766 Eh
Thermal correction to Gibbs Free Energy 0.377604 Eh
Sum of electronic and zero-point Energies -2200.157257 Eh
Sum of electronic and thermal Energies -2200.126009 Eh
Sum of electronic and thermal Enthalpies -2200.125064 Eh
Sum of electronic and thermal Free Energies -2200.223227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3165 -2.6760 -0.9641 3.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6047 -197.3266 -197.9372 11.1643 5.0569 10.3467

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