GENERAL INFO

Title: 000116416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 2 N 2 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: -1801.39831423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7897 0.4390 0.0163 4.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6372 -162.5438 -148.6226 -11.3888 -2.5094 0.7934

JOB |

Energies

Energy Value Units
SCF Done: -1801.39829139 Eh
Zero-point correction 0.339707 Eh
Thermal correction to Energy 0.363245 Eh
Thermal correction to Enthalpy 0.364189 Eh
Thermal correction to Gibbs Free Energy 0.282908 Eh
Sum of electronic and zero-point Energies -1801.058585 Eh
Sum of electronic and thermal Energies -1801.035046 Eh
Sum of electronic and thermal Enthalpies -1801.034102 Eh
Sum of electronic and thermal Free Energies -1801.115383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8067 -0.1562 0.0640 4.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3250 -161.0427 -148.7652 9.9701 0.9191 1.9174

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