GENERAL INFO

Title: 000216292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23ClO3
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: -1460.20999293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7170 -0.1629 2.5745 4.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2606 -143.0973 -141.5578 -20.7712 2.5975 10.5005

JOB |

Energies

Energy Value Units
SCF Done: -1460.20991584 Eh
Zero-point correction 0.381155 Eh
Thermal correction to Energy 0.405470 Eh
Thermal correction to Enthalpy 0.406415 Eh
Thermal correction to Gibbs Free Energy 0.321395 Eh
Sum of electronic and zero-point Energies -1459.828761 Eh
Sum of electronic and thermal Energies -1459.804445 Eh
Sum of electronic and thermal Enthalpies -1459.803501 Eh
Sum of electronic and thermal Free Energies -1459.888521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7521 -0.3829 2.4995 4.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7545 -139.6867 -141.7480 -18.6907 4.7892 10.5662

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