GENERAL INFO

Title: 000260128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19ClN4O4
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: -1789.75793230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3176 9.2485 2.0688 9.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8837 -194.0375 -171.2982 -17.5106 1.8982 -8.8705

JOB |

Energies

Energy Value Units
SCF Done: -1789.75793566 Eh
Zero-point correction 0.367299 Eh
Thermal correction to Energy 0.393930 Eh
Thermal correction to Enthalpy 0.394874 Eh
Thermal correction to Gibbs Free Energy 0.306011 Eh
Sum of electronic and zero-point Energies -1789.390637 Eh
Sum of electronic and thermal Energies -1789.364006 Eh
Sum of electronic and thermal Enthalpies -1789.363061 Eh
Sum of electronic and thermal Free Energies -1789.451925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2696 -9.2152 -2.2616 9.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5394 -191.8515 -172.0551 14.9584 -1.9163 -9.6819

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