GENERAL INFO

Title: 000176682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 N 2 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: -1414.77141583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0657 1.2510 -0.7262 3.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7071 -131.1850 -144.2376 16.8339 5.5219 6.1135

JOB |

Energies

Energy Value Units
SCF Done: -1414.77142645 Eh
Zero-point correction 0.309419 Eh
Thermal correction to Energy 0.330177 Eh
Thermal correction to Enthalpy 0.331121 Eh
Thermal correction to Gibbs Free Energy 0.257127 Eh
Sum of electronic and zero-point Energies -1414.462007 Eh
Sum of electronic and thermal Energies -1414.441250 Eh
Sum of electronic and thermal Enthalpies -1414.440305 Eh
Sum of electronic and thermal Free Energies -1414.514299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1249 1.2491 0.4061 3.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3003 -131.2757 -143.8098 -16.0193 6.2529 -6.2187

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