GENERAL INFO

Title: 000198341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Cl 1 N 2 O 6
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: -1868.88354241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8741 -2.4318 0.7871 4.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8466 -182.9212 -190.3960 -6.6337 -1.7338 -16.0879

JOB |

Energies

Energy Value Units
SCF Done: -1868.88355740 Eh
Zero-point correction 0.372943 Eh
Thermal correction to Energy 0.400548 Eh
Thermal correction to Enthalpy 0.401492 Eh
Thermal correction to Gibbs Free Energy 0.310669 Eh
Sum of electronic and zero-point Energies -1868.510615 Eh
Sum of electronic and thermal Energies -1868.483010 Eh
Sum of electronic and thermal Enthalpies -1868.482066 Eh
Sum of electronic and thermal Free Energies -1868.572889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5792 2.9258 -0.4144 4.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0784 -171.8538 -201.3708 -3.7452 1.8397 7.7443

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