GENERAL INFO

Title: 000218142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19Cl2NO
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: -1784.15956442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1599 -0.2368 -2.3569 2.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4679 -130.9891 -156.3424 -1.6157 3.9962 -6.4252

JOB |

Energies

Energy Value Units
SCF Done: -1784.15949747 Eh
Zero-point correction 0.331558 Eh
Thermal correction to Energy 0.352126 Eh
Thermal correction to Enthalpy 0.353070 Eh
Thermal correction to Gibbs Free Energy 0.279009 Eh
Sum of electronic and zero-point Energies -1783.827939 Eh
Sum of electronic and thermal Energies -1783.807372 Eh
Sum of electronic and thermal Enthalpies -1783.806428 Eh
Sum of electronic and thermal Free Energies -1783.880489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6183 -0.4688 2.0284 2.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0055 -136.2447 -149.0601 0.4276 -13.0037 -3.7090

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