GENERAL INFO

Title: 000242352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13ClN2
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: -1338.17676385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4332 5.4946 -0.6559 5.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4471 -142.5361 -130.6019 1.9318 -1.2879 3.9976

JOB |

Energies

Energy Value Units
SCF Done: -1338.17677751 Eh
Zero-point correction 0.266970 Eh
Thermal correction to Energy 0.286193 Eh
Thermal correction to Enthalpy 0.287138 Eh
Thermal correction to Gibbs Free Energy 0.217014 Eh
Sum of electronic and zero-point Energies -1337.909807 Eh
Sum of electronic and thermal Energies -1337.890584 Eh
Sum of electronic and thermal Enthalpies -1337.889640 Eh
Sum of electronic and thermal Free Energies -1337.959764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8224 4.9364 2.4018 5.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9926 -138.5213 -134.5926 0.5977 -1.6853 -6.8544

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