GENERAL INFO

Title: 000105908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 2 N 4 O 2
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: -1907.29854322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9538 0.2185 -0.3656 14.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7963 -147.1293 -158.4965 1.1461 3.1971 1.6975

JOB |

Energies

Energy Value Units
SCF Done: -1907.29855367 Eh
Zero-point correction 0.296080 Eh
Thermal correction to Energy 0.319517 Eh
Thermal correction to Enthalpy 0.320462 Eh
Thermal correction to Gibbs Free Energy 0.240144 Eh
Sum of electronic and zero-point Energies -1907.002473 Eh
Sum of electronic and thermal Energies -1906.979036 Eh
Sum of electronic and thermal Enthalpies -1906.978092 Eh
Sum of electronic and thermal Free Energies -1907.058409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9499 0.3601 0.4370 14.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8186 -153.2845 -152.0879 -1.2969 3.2189 5.8553

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