GENERAL INFO

Title: 000241696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20Cl2N4O2
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: -2062.01182935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4602 7.3794 -3.4350 8.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9175 -185.2554 -179.8988 27.1728 -18.3493 0.5824

JOB |

Energies

Energy Value Units
SCF Done: -2062.01181686 Eh
Zero-point correction 0.365433 Eh
Thermal correction to Energy 0.392297 Eh
Thermal correction to Enthalpy 0.393241 Eh
Thermal correction to Gibbs Free Energy 0.303544 Eh
Sum of electronic and zero-point Energies -2061.646384 Eh
Sum of electronic and thermal Energies -2061.619520 Eh
Sum of electronic and thermal Enthalpies -2061.618576 Eh
Sum of electronic and thermal Free Energies -2061.708273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6061 -2.8241 -0.8001 8.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3932 -129.7547 -180.5843 -6.3615 3.0574 6.8115

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