GENERAL INFO

Title: 000110844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 2 N 4 O 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: -1829.81315070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0165 2.2122 -0.9182 3.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9742 -139.8505 -149.1844 -4.4411 -4.6178 3.1970

JOB |

Energies

Energy Value Units
SCF Done: -1829.81311115 Eh
Zero-point correction 0.247184 Eh
Thermal correction to Energy 0.267751 Eh
Thermal correction to Enthalpy 0.268695 Eh
Thermal correction to Gibbs Free Energy 0.194459 Eh
Sum of electronic and zero-point Energies -1829.565927 Eh
Sum of electronic and thermal Energies -1829.545360 Eh
Sum of electronic and thermal Enthalpies -1829.544416 Eh
Sum of electronic and thermal Free Energies -1829.618652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8524 2.5590 0.3919 3.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7325 -145.2894 -143.8948 -0.1536 -6.2437 5.3682

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