GENERAL INFO

Title: 000045885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 2 N 1 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: -1785.35548853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6900 -1.4191 -0.2289 2.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8960 -142.7366 -152.5265 -23.6684 -1.9503 2.3918

JOB |

Energies

Energy Value Units
SCF Done: -1785.35544324 Eh
Zero-point correction 0.352997 Eh
Thermal correction to Energy 0.375268 Eh
Thermal correction to Enthalpy 0.376213 Eh
Thermal correction to Gibbs Free Energy 0.298793 Eh
Sum of electronic and zero-point Energies -1785.002447 Eh
Sum of electronic and thermal Energies -1784.980175 Eh
Sum of electronic and thermal Enthalpies -1784.979231 Eh
Sum of electronic and thermal Free Energies -1785.056650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6278 -1.5028 0.1333 2.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8529 -139.9867 -152.7787 23.6702 -0.4598 -1.7628

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