GENERAL INFO

Title: 000187311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Cl 2 N 1 O 4
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: -2123.70663682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8558 1.6904 -1.9427 4.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0319 -196.1003 -171.2597 11.1623 -10.3597 3.5777

JOB |

Energies

Energy Value Units
SCF Done: -2123.70655294 Eh
Zero-point correction 0.354172 Eh
Thermal correction to Energy 0.382653 Eh
Thermal correction to Enthalpy 0.383597 Eh
Thermal correction to Gibbs Free Energy 0.290253 Eh
Sum of electronic and zero-point Energies -2123.352380 Eh
Sum of electronic and thermal Energies -2123.323900 Eh
Sum of electronic and thermal Enthalpies -2123.322956 Eh
Sum of electronic and thermal Free Energies -2123.416300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8229 -2.4186 2.7711 4.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9194 -199.4443 -175.7606 -4.5874 7.3375 14.9767

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