GENERAL INFO

Title: 000257804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21ClO2
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: -1345.87874992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0350 -0.0180 1.2121 2.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0033 -130.1076 -141.5478 3.2603 -6.8984 4.5817

JOB |

Energies

Energy Value Units
SCF Done: -1345.87870495 Eh
Zero-point correction 0.348956 Eh
Thermal correction to Energy 0.370719 Eh
Thermal correction to Enthalpy 0.371663 Eh
Thermal correction to Gibbs Free Energy 0.295571 Eh
Sum of electronic and zero-point Energies -1345.529749 Eh
Sum of electronic and thermal Energies -1345.507986 Eh
Sum of electronic and thermal Enthalpies -1345.507042 Eh
Sum of electronic and thermal Free Energies -1345.583133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9920 -0.1988 -1.2663 2.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1767 -129.1309 -141.8112 -1.1235 -7.5924 -3.0587

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