GENERAL INFO

Title: 000059385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 N 2 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: -1456.42052145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0096 0.0220 -0.8480 4.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2570 -141.5599 -145.2754 -4.5157 -1.4175 5.3645

JOB |

Energies

Energy Value Units
SCF Done: -1456.42053778 Eh
Zero-point correction 0.381261 Eh
Thermal correction to Energy 0.405696 Eh
Thermal correction to Enthalpy 0.406640 Eh
Thermal correction to Gibbs Free Energy 0.321476 Eh
Sum of electronic and zero-point Energies -1456.039277 Eh
Sum of electronic and thermal Energies -1456.014842 Eh
Sum of electronic and thermal Enthalpies -1456.013897 Eh
Sum of electronic and thermal Free Energies -1456.099062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9777 -0.0181 0.9861 4.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9158 -138.2286 -147.8853 4.7782 0.5504 -2.9232

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