GENERAL INFO

Title: 000200252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 N 2 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: -1381.24538436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1039 0.1161 0.2187 0.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0487 -136.2446 -149.9425 14.1935 1.1763 -3.8157

JOB |

Energies

Energy Value Units
SCF Done: -1381.24527298 Eh
Zero-point correction 0.380536 Eh
Thermal correction to Energy 0.402029 Eh
Thermal correction to Enthalpy 0.402973 Eh
Thermal correction to Gibbs Free Energy 0.325872 Eh
Sum of electronic and zero-point Energies -1380.864737 Eh
Sum of electronic and thermal Energies -1380.843244 Eh
Sum of electronic and thermal Enthalpies -1380.842300 Eh
Sum of electronic and thermal Free Energies -1380.919401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1086 0.0897 0.2287 0.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8884 -134.7318 -150.5541 13.7503 2.7041 -2.1115

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