GENERAL INFO

Title: 000050210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 Cl 2 N 2 O 3
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: -2064.58699368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5805 -1.2343 -2.6569 3.3288

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4797 -178.9344 -184.2760 8.1587 -9.7364 13.2437

JOB |

Energies

Energy Value Units
SCF Done: -2064.58704950 Eh
Zero-point correction 0.338251 Eh
Thermal correction to Energy 0.365680 Eh
Thermal correction to Enthalpy 0.366625 Eh
Thermal correction to Gibbs Free Energy 0.275179 Eh
Sum of electronic and zero-point Energies -2064.248798 Eh
Sum of electronic and thermal Energies -2064.221369 Eh
Sum of electronic and thermal Enthalpies -2064.220425 Eh
Sum of electronic and thermal Free Energies -2064.311871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6775 -0.5934 -1.8861 3.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2199 -182.4877 -174.5482 6.2432 -15.4023 15.3619

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