GENERAL INFO

Title: 000252980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14Cl2N4O
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: -1907.11637808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0411 6.9190 0.3584 11.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5414 -160.0237 -156.4875 16.5756 1.2787 -2.2250

JOB |

Energies

Energy Value Units
SCF Done: -1907.11637270 Eh
Zero-point correction 0.282301 Eh
Thermal correction to Energy 0.304654 Eh
Thermal correction to Enthalpy 0.305598 Eh
Thermal correction to Gibbs Free Energy 0.227556 Eh
Sum of electronic and zero-point Energies -1906.834072 Eh
Sum of electronic and thermal Energies -1906.811719 Eh
Sum of electronic and thermal Enthalpies -1906.810775 Eh
Sum of electronic and thermal Free Energies -1906.888816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8151 7.2132 0.0984 11.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3790 -161.7442 -156.3363 -13.8385 0.5616 1.6275

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