GENERAL INFO

Title: 000223747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClN6
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: -1442.76536223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8276 2.2453 2.1856 3.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6910 -144.1734 -144.3893 -1.1025 3.8250 -0.6535

JOB |

Energies

Energy Value Units
SCF Done: -1442.76534147 Eh
Zero-point correction 0.273637 Eh
Thermal correction to Energy 0.293049 Eh
Thermal correction to Enthalpy 0.293993 Eh
Thermal correction to Gibbs Free Energy 0.221621 Eh
Sum of electronic and zero-point Energies -1442.491704 Eh
Sum of electronic and thermal Energies -1442.472293 Eh
Sum of electronic and thermal Enthalpies -1442.471348 Eh
Sum of electronic and thermal Free Energies -1442.543721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7835 -2.9384 -1.1190 3.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7584 -143.7213 -144.1642 -0.6465 -3.6268 -0.5279

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