GENERAL INFO

Title: 000299197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14Cl2N4
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: -1946.04673408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6830 -5.0091 -0.7701 6.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2463 -198.8105 -172.3398 2.9700 -3.0396 4.9648

JOB |

Energies

Energy Value Units
SCF Done: -1946.04677150 Eh
Zero-point correction 0.290034 Eh
Thermal correction to Energy 0.315104 Eh
Thermal correction to Enthalpy 0.316048 Eh
Thermal correction to Gibbs Free Energy 0.235123 Eh
Sum of electronic and zero-point Energies -1945.756738 Eh
Sum of electronic and thermal Energies -1945.731667 Eh
Sum of electronic and thermal Enthalpies -1945.730723 Eh
Sum of electronic and thermal Free Energies -1945.811648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6571 -6.2381 1.2827 6.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1906 -202.7908 -171.4907 8.0466 -2.3027 -2.6275

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