GENERAL INFO

Title: 000133487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -2068.31335098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5134 0.5497 5.7492 5.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2385 -190.7397 -183.3021 -4.2931 22.0580 7.9849

JOB |

Energies

Energy Value Units
SCF Done: -2068.31324356 Eh
Zero-point correction 0.412975 Eh
Thermal correction to Energy 0.440338 Eh
Thermal correction to Enthalpy 0.441282 Eh
Thermal correction to Gibbs Free Energy 0.348537 Eh
Sum of electronic and zero-point Energies -2067.900269 Eh
Sum of electronic and thermal Energies -2067.872906 Eh
Sum of electronic and thermal Enthalpies -2067.871962 Eh
Sum of electronic and thermal Free Energies -2067.964707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4136 2.2194 5.3407 5.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3635 -195.3971 -177.8733 -15.7810 -21.9543 -1.2220

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