GENERAL INFO

Title: 000277184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN6
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: -1250.17161994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8100 3.1799 0.0890 3.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9689 -107.0957 -119.8978 -12.1277 0.4085 -2.7272

JOB |

Energies

Energy Value Units
SCF Done: -1250.17159901 Eh
Zero-point correction 0.200749 Eh
Thermal correction to Energy 0.216033 Eh
Thermal correction to Enthalpy 0.216977 Eh
Thermal correction to Gibbs Free Energy 0.157035 Eh
Sum of electronic and zero-point Energies -1249.970850 Eh
Sum of electronic and thermal Energies -1249.955566 Eh
Sum of electronic and thermal Enthalpies -1249.954622 Eh
Sum of electronic and thermal Free Energies -1250.014564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7629 3.1954 0.2787 3.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9982 -106.8956 -120.1700 -13.1968 -0.4640 -1.9409

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