GENERAL INFO

Title: 000247598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClO3
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: -1341.32526635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3093 -1.1966 -4.5608 4.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0168 -117.0068 -133.5203 -3.2226 2.0257 -3.4190

JOB |

Energies

Energy Value Units
SCF Done: -1341.32521241 Eh
Zero-point correction 0.272173 Eh
Thermal correction to Energy 0.292063 Eh
Thermal correction to Enthalpy 0.293007 Eh
Thermal correction to Gibbs Free Energy 0.221763 Eh
Sum of electronic and zero-point Energies -1341.053039 Eh
Sum of electronic and thermal Energies -1341.033149 Eh
Sum of electronic and thermal Enthalpies -1341.032205 Eh
Sum of electronic and thermal Free Energies -1341.103449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8460 2.2292 -4.2728 4.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4736 -117.8899 -130.9308 0.4598 -3.5011 3.7062

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