GENERAL INFO

Title: 000219843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13Cl2N5
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: -1886.16103759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4367 -0.6795 0.0208 4.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7698 -146.5743 -164.4709 -4.4588 0.0068 -0.1699

JOB |

Energies

Energy Value Units
SCF Done: -1886.16101551 Eh
Zero-point correction 0.275519 Eh
Thermal correction to Energy 0.296470 Eh
Thermal correction to Enthalpy 0.297414 Eh
Thermal correction to Gibbs Free Energy 0.223333 Eh
Sum of electronic and zero-point Energies -1885.885496 Eh
Sum of electronic and thermal Energies -1885.864545 Eh
Sum of electronic and thermal Enthalpies -1885.863601 Eh
Sum of electronic and thermal Free Energies -1885.937683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4063 0.8530 -0.0030 4.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6373 -146.0549 -164.4717 -4.4901 0.0302 -0.0108

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