GENERAL INFO

Title: 000284853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20ClN3O6
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: -1885.99062097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4779 -2.2482 3.8564 9.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2711 -175.5253 -186.6509 -9.5193 -7.2734 2.2032

JOB |

Energies

Energy Value Units
SCF Done: -1885.99056193 Eh
Zero-point correction 0.380135 Eh
Thermal correction to Energy 0.409711 Eh
Thermal correction to Enthalpy 0.410655 Eh
Thermal correction to Gibbs Free Energy 0.314963 Eh
Sum of electronic and zero-point Energies -1885.610427 Eh
Sum of electronic and thermal Energies -1885.580851 Eh
Sum of electronic and thermal Enthalpies -1885.579907 Eh
Sum of electronic and thermal Free Energies -1885.675599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3019 3.6840 -3.0499 9.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6810 -178.2522 -182.6120 10.1987 9.5929 4.0840

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