GENERAL INFO

Title: 000274596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Cl2N2
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: -1797.57547764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4316 -0.4427 2.7566 3.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6715 -137.1146 -156.6169 8.8608 -9.8063 -1.0625

JOB |

Energies

Energy Value Units
SCF Done: -1797.57548550 Eh
Zero-point correction 0.259147 Eh
Thermal correction to Energy 0.278540 Eh
Thermal correction to Enthalpy 0.279484 Eh
Thermal correction to Gibbs Free Energy 0.208415 Eh
Sum of electronic and zero-point Energies -1797.316339 Eh
Sum of electronic and thermal Energies -1797.296946 Eh
Sum of electronic and thermal Enthalpies -1797.296001 Eh
Sum of electronic and thermal Free Energies -1797.367071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6282 -0.4498 -2.5690 3.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1484 -137.2996 -153.6861 -8.3535 -8.0190 1.9691

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