GENERAL INFO

Title: 000207732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 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: -1651.56434035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3309 -3.5872 1.4194 3.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8301 -131.1844 -122.9349 1.2285 -0.2635 0.0182

JOB |

Energies

Energy Value Units
SCF Done: -1651.56421120 Eh
Zero-point correction 0.278789 Eh
Thermal correction to Energy 0.297504 Eh
Thermal correction to Enthalpy 0.298448 Eh
Thermal correction to Gibbs Free Energy 0.230519 Eh
Sum of electronic and zero-point Energies -1651.285423 Eh
Sum of electronic and thermal Energies -1651.266708 Eh
Sum of electronic and thermal Enthalpies -1651.265763 Eh
Sum of electronic and thermal Free Energies -1651.333693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3195 3.5099 -1.6018 3.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5030 -129.7983 -123.3145 -2.1322 -2.2967 0.0268

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