GENERAL INFO

Title: 000271715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15ClN4O4
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: -1749.20444456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0834 1.4765 -0.1766 7.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7360 -176.6325 -172.6125 -1.9827 0.9451 -7.5995

JOB |

Energies

Energy Value Units
SCF Done: -1749.20440059 Eh
Zero-point correction 0.316189 Eh
Thermal correction to Energy 0.340917 Eh
Thermal correction to Enthalpy 0.341861 Eh
Thermal correction to Gibbs Free Energy 0.257685 Eh
Sum of electronic and zero-point Energies -1748.888212 Eh
Sum of electronic and thermal Energies -1748.863484 Eh
Sum of electronic and thermal Enthalpies -1748.862539 Eh
Sum of electronic and thermal Free Energies -1748.946716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9785 1.9077 -0.2007 7.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3796 -176.5138 -172.5924 3.7673 -1.4602 7.7738

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