GENERAL INFO

Title: 000188850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 1 N 2 O 3
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: -1527.98545534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7056 0.4171 0.2695 0.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2328 -131.0195 -148.7557 -13.9367 5.0766 -8.6525

JOB |

Energies

Energy Value Units
SCF Done: -1527.98535063 Eh
Zero-point correction 0.319044 Eh
Thermal correction to Energy 0.340995 Eh
Thermal correction to Enthalpy 0.341939 Eh
Thermal correction to Gibbs Free Energy 0.265834 Eh
Sum of electronic and zero-point Energies -1527.666307 Eh
Sum of electronic and thermal Energies -1527.644356 Eh
Sum of electronic and thermal Enthalpies -1527.643412 Eh
Sum of electronic and thermal Free Energies -1527.719516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8193 -0.0008 0.2703 0.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5483 -123.9874 -151.1422 4.9458 1.1978 -6.5164

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