GENERAL INFO

Title: 000284269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15ClN4O
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: -1485.91797160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5653 2.3602 -0.7031 2.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5406 -145.9473 -149.3463 32.8046 -4.3791 9.1104

JOB |

Energies

Energy Value Units
SCF Done: -1485.91795064 Eh
Zero-point correction 0.301713 Eh
Thermal correction to Energy 0.320734 Eh
Thermal correction to Enthalpy 0.321678 Eh
Thermal correction to Gibbs Free Energy 0.253124 Eh
Sum of electronic and zero-point Energies -1485.616237 Eh
Sum of electronic and thermal Energies -1485.597217 Eh
Sum of electronic and thermal Enthalpies -1485.596273 Eh
Sum of electronic and thermal Free Energies -1485.664826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7813 -2.2979 0.2466 2.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1781 -143.8858 -146.3509 -33.1981 -0.7298 8.0372

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