GENERAL INFO

Title: 000052925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 2 N 3 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: -2122.37128744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0549 -2.7895 -2.3478 8.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1980 -171.8183 -198.2374 -4.8708 3.2710 1.3484

JOB |

Energies

Energy Value Units
SCF Done: -2122.37124934 Eh
Zero-point correction 0.401994 Eh
Thermal correction to Energy 0.432330 Eh
Thermal correction to Enthalpy 0.433274 Eh
Thermal correction to Gibbs Free Energy 0.334875 Eh
Sum of electronic and zero-point Energies -2121.969255 Eh
Sum of electronic and thermal Energies -2121.938919 Eh
Sum of electronic and thermal Enthalpies -2121.937975 Eh
Sum of electronic and thermal Free Energies -2122.036375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0033 1.9527 3.2110 8.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4310 -179.9798 -189.1355 5.1266 -0.9040 12.5409

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