GENERAL INFO

Title: 000278391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl2N4O2
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: -1905.05500221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8898 -1.1636 0.0636 4.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4947 -156.1870 -153.8640 12.3434 -0.3237 0.0879

JOB |

Energies

Energy Value Units
SCF Done: -1905.05496479 Eh
Zero-point correction 0.253706 Eh
Thermal correction to Energy 0.275405 Eh
Thermal correction to Enthalpy 0.276349 Eh
Thermal correction to Gibbs Free Energy 0.197806 Eh
Sum of electronic and zero-point Energies -1904.801259 Eh
Sum of electronic and thermal Energies -1904.779560 Eh
Sum of electronic and thermal Enthalpies -1904.778616 Eh
Sum of electronic and thermal Free Energies -1904.857158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9649 0.8743 0.0233 4.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6102 -154.1888 -153.8616 15.1179 -0.0254 -0.0353

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