GENERAL INFO

Title: 000186249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110629
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: -2123.70264454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8514 4.1550 0.2135 6.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2610 -184.2844 -171.6635 6.9043 -10.7186 6.3661

JOB |

Energies

Energy Value Units
SCF Done: -2123.70270226 Eh
Zero-point correction 0.353705 Eh
Thermal correction to Energy 0.382359 Eh
Thermal correction to Enthalpy 0.383304 Eh
Thermal correction to Gibbs Free Energy 0.289414 Eh
Sum of electronic and zero-point Energies -2123.348997 Eh
Sum of electronic and thermal Energies -2123.320343 Eh
Sum of electronic and thermal Enthalpies -2123.319399 Eh
Sum of electronic and thermal Free Energies -2123.413288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5325 -5.2753 0.7407 6.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1483 -187.5939 -175.1404 -6.2013 9.4413 9.8702

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