GENERAL INFO

Title: 000274842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16ClN4OP
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: -1865.58201805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7749 3.4345 4.2617 10.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2004 -157.1383 -171.7471 -12.7876 3.1790 1.5322

JOB |

Energies

Energy Value Units
SCF Done: -1865.58202659 Eh
Zero-point correction 0.314415 Eh
Thermal correction to Energy 0.338568 Eh
Thermal correction to Enthalpy 0.339512 Eh
Thermal correction to Gibbs Free Energy 0.256582 Eh
Sum of electronic and zero-point Energies -1865.267612 Eh
Sum of electronic and thermal Energies -1865.243459 Eh
Sum of electronic and thermal Enthalpies -1865.242514 Eh
Sum of electronic and thermal Free Energies -1865.325445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7544 4.2076 -3.5516 10.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7409 -157.6736 -171.4369 11.6613 6.5324 -0.8235

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