GENERAL INFO

Title: 000266275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22ClN4O4P
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: -2132.78173542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1088 2.5997 -0.8640 4.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7956 -166.8718 -203.5779 12.1059 -24.8459 -6.6421

JOB |

Energies

Energy Value Units
SCF Done: -2132.78170425 Eh
Zero-point correction 0.401448 Eh
Thermal correction to Energy 0.432183 Eh
Thermal correction to Enthalpy 0.433127 Eh
Thermal correction to Gibbs Free Energy 0.333371 Eh
Sum of electronic and zero-point Energies -2132.380256 Eh
Sum of electronic and thermal Energies -2132.349521 Eh
Sum of electronic and thermal Enthalpies -2132.348577 Eh
Sum of electronic and thermal Free Energies -2132.448334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0862 2.2381 -1.6372 4.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0635 -170.7117 -195.5081 8.4184 -26.5315 -10.1589

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