GENERAL INFO

Title: 000189701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Cl 2 N 1 O 2
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: -1747.54691320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8101 2.4539 -1.9281 3.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4678 -146.6487 -146.0417 -3.0939 7.3076 0.8829

JOB |

Energies

Energy Value Units
SCF Done: -1747.54697849 Eh
Zero-point correction 0.359222 Eh
Thermal correction to Energy 0.382460 Eh
Thermal correction to Enthalpy 0.383404 Eh
Thermal correction to Gibbs Free Energy 0.301631 Eh
Sum of electronic and zero-point Energies -1747.187757 Eh
Sum of electronic and thermal Energies -1747.164518 Eh
Sum of electronic and thermal Enthalpies -1747.163574 Eh
Sum of electronic and thermal Free Energies -1747.245348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7473 -2.1474 -2.2860 3.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8228 -145.5334 -146.2360 -2.7182 -7.4920 -0.3150

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