GENERAL INFO

Title: 000232083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17ClO2
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: -1381.51974858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8553 -2.3908 -1.3207 2.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4054 -141.3411 -130.4451 -3.3292 0.6736 -3.5903

JOB |

Energies

Energy Value Units
SCF Done: -1381.51973617 Eh
Zero-point correction 0.310766 Eh
Thermal correction to Energy 0.330904 Eh
Thermal correction to Enthalpy 0.331849 Eh
Thermal correction to Gibbs Free Energy 0.260525 Eh
Sum of electronic and zero-point Energies -1381.208971 Eh
Sum of electronic and thermal Energies -1381.188832 Eh
Sum of electronic and thermal Enthalpies -1381.187888 Eh
Sum of electronic and thermal Free Energies -1381.259212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0863 2.4747 0.9429 2.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1335 -142.3360 -129.5800 4.5002 -0.3762 -1.8807

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