GENERAL INFO

Title: 000292353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22Cl2N4O3
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: -2138.40057106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1628 0.4862 1.0190 6.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0532 -191.9242 -189.1325 11.3099 -6.4730 -4.5424

JOB |

Energies

Energy Value Units
SCF Done: -2138.40052739 Eh
Zero-point correction 0.391010 Eh
Thermal correction to Energy 0.420284 Eh
Thermal correction to Enthalpy 0.421228 Eh
Thermal correction to Gibbs Free Energy 0.325667 Eh
Sum of electronic and zero-point Energies -2138.009518 Eh
Sum of electronic and thermal Energies -2137.980244 Eh
Sum of electronic and thermal Enthalpies -2137.979299 Eh
Sum of electronic and thermal Free Energies -2138.074860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8006 -2.1316 -1.0275 6.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6521 -176.8487 -191.4625 -26.3920 1.9464 -5.8118

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