GENERAL INFO

Title: 000221022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21Cl
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: -1309.75904467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0785 0.0288 -2.9743 2.9755

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2122 -124.0880 -147.8482 -0.0221 -0.6319 0.2086

JOB |

Energies

Energy Value Units
SCF Done: -1309.75896354 Eh
Zero-point correction 0.356002 Eh
Thermal correction to Energy 0.377613 Eh
Thermal correction to Enthalpy 0.378557 Eh
Thermal correction to Gibbs Free Energy 0.302008 Eh
Sum of electronic and zero-point Energies -1309.402962 Eh
Sum of electronic and thermal Energies -1309.381350 Eh
Sum of electronic and thermal Enthalpies -1309.380406 Eh
Sum of electronic and thermal Free Energies -1309.456956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 0.0055 -2.9753 2.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2043 -124.0834 -147.0766 0.0058 -0.0668 0.0168

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