GENERAL INFO

Title: 000252957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19ClN4O
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: -1526.27448301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9500 -1.0734 0.0493 6.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1547 -154.5980 -160.7272 -17.9346 2.5020 1.5759

JOB |

Energies

Energy Value Units
SCF Done: -1526.27448761 Eh
Zero-point correction 0.348161 Eh
Thermal correction to Energy 0.371959 Eh
Thermal correction to Enthalpy 0.372903 Eh
Thermal correction to Gibbs Free Energy 0.292321 Eh
Sum of electronic and zero-point Energies -1525.926327 Eh
Sum of electronic and thermal Energies -1525.902529 Eh
Sum of electronic and thermal Enthalpies -1525.901584 Eh
Sum of electronic and thermal Free Energies -1525.982166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9246 -1.2020 -0.1175 6.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6400 -154.6898 -160.9433 16.1596 4.6543 -1.2990

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