GENERAL INFO

Title: 000126626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 2 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: -1785.37916574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7032 1.0832 -0.9334 4.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3875 -174.1421 -148.9191 1.3606 6.3659 -2.4725

JOB |

Energies

Energy Value Units
SCF Done: -1785.37906260 Eh
Zero-point correction 0.352854 Eh
Thermal correction to Energy 0.375163 Eh
Thermal correction to Enthalpy 0.376107 Eh
Thermal correction to Gibbs Free Energy 0.295532 Eh
Sum of electronic and zero-point Energies -1785.026208 Eh
Sum of electronic and thermal Energies -1785.003900 Eh
Sum of electronic and thermal Enthalpies -1785.002956 Eh
Sum of electronic and thermal Free Energies -1785.083531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6909 1.1193 0.9545 4.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9742 -173.2649 -149.7609 -0.6035 6.7035 5.3362

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