GENERAL INFO

Title: 000258601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16ClN5O
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: -1541.17736495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9196 3.4783 -1.0529 5.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0412 -147.7418 -166.7885 -7.7545 13.1042 2.3063

JOB |

Energies

Energy Value Units
SCF Done: -1541.17735065 Eh
Zero-point correction 0.317977 Eh
Thermal correction to Energy 0.339934 Eh
Thermal correction to Enthalpy 0.340878 Eh
Thermal correction to Gibbs Free Energy 0.263498 Eh
Sum of electronic and zero-point Energies -1540.859374 Eh
Sum of electronic and thermal Energies -1540.837417 Eh
Sum of electronic and thermal Enthalpies -1540.836472 Eh
Sum of electronic and thermal Free Energies -1540.913853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9369 3.4925 -0.9345 5.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4404 -147.6523 -166.6411 -9.5339 13.3021 2.8022

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