GENERAL INFO

Title: 000205916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20ClN3O2
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: -1547.41365432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3745 -2.0951 -0.5754 2.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2973 -171.9154 -153.8240 5.1487 1.8145 10.0443

JOB |

Energies

Energy Value Units
SCF Done: -1547.41371743 Eh
Zero-point correction 0.364026 Eh
Thermal correction to Energy 0.386597 Eh
Thermal correction to Enthalpy 0.387541 Eh
Thermal correction to Gibbs Free Energy 0.311781 Eh
Sum of electronic and zero-point Energies -1547.049692 Eh
Sum of electronic and thermal Energies -1547.027120 Eh
Sum of electronic and thermal Enthalpies -1547.026176 Eh
Sum of electronic and thermal Free Energies -1547.101936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2944 -1.9933 -0.9786 2.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9845 -174.5276 -149.9700 2.1761 3.1943 5.3007

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