GENERAL INFO

Title: 000147726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 Cl 1
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: -1266.97885326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3902 -0.0156 1.9367 3.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2556 -113.7736 -143.0681 0.1875 -14.1468 -0.9180

JOB |

Energies

Energy Value Units
SCF Done: -1266.97883294 Eh
Zero-point correction 0.269056 Eh
Thermal correction to Energy 0.284792 Eh
Thermal correction to Enthalpy 0.285736 Eh
Thermal correction to Gibbs Free Energy 0.225174 Eh
Sum of electronic and zero-point Energies -1266.709777 Eh
Sum of electronic and thermal Energies -1266.694041 Eh
Sum of electronic and thermal Enthalpies -1266.693097 Eh
Sum of electronic and thermal Free Energies -1266.753659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4610 0.0358 -1.8454 3.0763

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0067 -113.7495 -141.7842 -0.2919 13.4790 -0.5471

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