GENERAL INFO

Title: 000235280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19Cl2NO
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: -1746.13055506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4457 -2.3295 4.6943 5.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4539 -149.0088 -140.5153 -2.7715 -1.8326 2.4640

JOB |

Energies

Energy Value Units
SCF Done: -1746.13054186 Eh
Zero-point correction 0.325462 Eh
Thermal correction to Energy 0.346799 Eh
Thermal correction to Enthalpy 0.347744 Eh
Thermal correction to Gibbs Free Energy 0.271678 Eh
Sum of electronic and zero-point Energies -1745.805080 Eh
Sum of electronic and thermal Energies -1745.783742 Eh
Sum of electronic and thermal Enthalpies -1745.782798 Eh
Sum of electronic and thermal Free Energies -1745.858863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1574 -2.5404 4.4577 5.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6007 -147.5059 -140.4167 0.5243 -1.4435 -0.8991

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