GENERAL INFO

Title: 000063291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 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: -1300.40482778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4275 7.5173 -2.0532 7.8044

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7780 -136.1613 -128.0174 8.3834 -9.1317 3.2768

JOB |

Energies

Energy Value Units
SCF Done: -1300.40481466 Eh
Zero-point correction 0.277956 Eh
Thermal correction to Energy 0.296257 Eh
Thermal correction to Enthalpy 0.297202 Eh
Thermal correction to Gibbs Free Energy 0.230949 Eh
Sum of electronic and zero-point Energies -1300.126859 Eh
Sum of electronic and thermal Energies -1300.108557 Eh
Sum of electronic and thermal Enthalpies -1300.107613 Eh
Sum of electronic and thermal Free Energies -1300.173866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7915 7.7605 0.2394 7.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5020 -138.5100 -126.5694 13.5184 -6.1081 -0.0889

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