GENERAL INFO

Title: 000276086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28Cl2N2O
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: -1844.27473685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3888 0.8649 2.9778 5.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6193 -166.3938 -164.6817 -0.6148 -12.9837 -5.8104

JOB |

Energies

Energy Value Units
SCF Done: -1844.27461908 Eh
Zero-point correction 0.439132 Eh
Thermal correction to Energy 0.464120 Eh
Thermal correction to Enthalpy 0.465064 Eh
Thermal correction to Gibbs Free Energy 0.378666 Eh
Sum of electronic and zero-point Energies -1843.835487 Eh
Sum of electronic and thermal Energies -1843.810499 Eh
Sum of electronic and thermal Enthalpies -1843.809555 Eh
Sum of electronic and thermal Free Energies -1843.895953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4564 -2.1970 2.0469 5.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8346 -168.7356 -163.2671 -8.7503 11.9917 3.2646

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