GENERAL INFO

Title: 000299379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23Cl2NO
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: -1710.44848678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2360 -1.8631 2.2134 4.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5946 -132.4195 -140.7447 -5.3046 1.7544 0.1721

JOB |

Energies

Energy Value Units
SCF Done: -1710.44846617 Eh
Zero-point correction 0.364655 Eh
Thermal correction to Energy 0.385833 Eh
Thermal correction to Enthalpy 0.386777 Eh
Thermal correction to Gibbs Free Energy 0.313847 Eh
Sum of electronic and zero-point Energies -1710.083811 Eh
Sum of electronic and thermal Energies -1710.062633 Eh
Sum of electronic and thermal Enthalpies -1710.061689 Eh
Sum of electronic and thermal Free Energies -1710.134619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8510 -1.4463 -1.3875 4.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3717 -130.8786 -140.1199 0.7786 -2.0664 0.1231

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