GENERAL INFO

Title: 000046740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 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: -1401.11694865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3519 1.2442 1.5853 2.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6772 -125.8641 -138.0537 6.3787 1.2318 -3.2809

JOB |

Energies

Energy Value Units
SCF Done: -1401.11691128 Eh
Zero-point correction 0.365735 Eh
Thermal correction to Energy 0.388121 Eh
Thermal correction to Enthalpy 0.389066 Eh
Thermal correction to Gibbs Free Energy 0.311357 Eh
Sum of electronic and zero-point Energies -1400.751177 Eh
Sum of electronic and thermal Energies -1400.728790 Eh
Sum of electronic and thermal Enthalpies -1400.727846 Eh
Sum of electronic and thermal Free Energies -1400.805555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3464 1.2652 1.5733 2.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8979 -125.8372 -137.7674 5.5483 0.9454 -3.4505

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