GENERAL INFO

Title: 000275963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21ClN4O6
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: -1979.34976406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7310 0.7370 1.0354 5.8703

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3018 -198.4705 -203.3250 3.4734 2.5060 19.0961

JOB |

Energies

Energy Value Units
SCF Done: -1979.34969957 Eh
Zero-point correction 0.404058 Eh
Thermal correction to Energy 0.434961 Eh
Thermal correction to Enthalpy 0.435905 Eh
Thermal correction to Gibbs Free Energy 0.340587 Eh
Sum of electronic and zero-point Energies -1978.945641 Eh
Sum of electronic and thermal Energies -1978.914739 Eh
Sum of electronic and thermal Enthalpies -1978.913795 Eh
Sum of electronic and thermal Free Energies -1979.009112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7116 0.9511 0.9697 5.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5988 -183.4539 -217.2738 -3.1444 -7.4837 7.7411

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