GENERAL INFO

Title: 000299012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23Cl
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: -1234.82593157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3395 -0.0284 -0.0221 2.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3512 -122.6251 -135.9294 -0.6851 -2.9822 2.1899

JOB |

Energies

Energy Value Units
SCF Done: -1234.82591959 Eh
Zero-point correction 0.370909 Eh
Thermal correction to Energy 0.389594 Eh
Thermal correction to Enthalpy 0.390538 Eh
Thermal correction to Gibbs Free Energy 0.323093 Eh
Sum of electronic and zero-point Energies -1234.455011 Eh
Sum of electronic and thermal Energies -1234.436326 Eh
Sum of electronic and thermal Enthalpies -1234.435382 Eh
Sum of electronic and thermal Free Energies -1234.502827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3373 0.0411 0.0891 2.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6120 -122.4732 -135.9990 1.5036 -2.5807 -1.2777

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