GENERAL INFO

Title: 000275385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19Cl2N5O4
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: -2304.46571342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0925 4.1794 3.2127 5.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6994 -214.7887 -192.5357 -0.5142 -2.5816 0.9972

JOB |

Energies

Energy Value Units
SCF Done: -2304.46574059 Eh
Zero-point correction 0.374970 Eh
Thermal correction to Energy 0.404813 Eh
Thermal correction to Enthalpy 0.405757 Eh
Thermal correction to Gibbs Free Energy 0.308326 Eh
Sum of electronic and zero-point Energies -2304.090770 Eh
Sum of electronic and thermal Energies -2304.060928 Eh
Sum of electronic and thermal Enthalpies -2304.059984 Eh
Sum of electronic and thermal Free Energies -2304.157415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3604 3.7197 -3.5718 5.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9031 -216.1368 -192.9312 -0.3004 -3.0010 2.0193

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