GENERAL INFO

Title: 000199355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 1 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: -1287.91801137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0094 -2.7810 -0.5010 3.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6944 -146.4560 -123.5847 -5.0516 1.3326 3.3674

JOB |

Energies

Energy Value Units
SCF Done: -1287.91804853 Eh
Zero-point correction 0.353975 Eh
Thermal correction to Energy 0.375357 Eh
Thermal correction to Enthalpy 0.376301 Eh
Thermal correction to Gibbs Free Energy 0.301874 Eh
Sum of electronic and zero-point Energies -1287.564074 Eh
Sum of electronic and thermal Energies -1287.542692 Eh
Sum of electronic and thermal Enthalpies -1287.541748 Eh
Sum of electronic and thermal Free Energies -1287.616174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7844 0.9262 -0.6233 2.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8863 -129.1322 -123.4002 -9.1799 -2.4943 -0.4560

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