GENERAL INFO

Title: 000042976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29634
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: -2122.36606669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8864 0.2477 -2.1883 3.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3270 -159.2024 -190.2116 15.6105 -2.4986 -10.9267

JOB |

Energies

Energy Value Units
SCF Done: -2122.36602509 Eh
Zero-point correction 0.401915 Eh
Thermal correction to Energy 0.431011 Eh
Thermal correction to Enthalpy 0.431955 Eh
Thermal correction to Gibbs Free Energy 0.338336 Eh
Sum of electronic and zero-point Energies -2121.964110 Eh
Sum of electronic and thermal Energies -2121.935014 Eh
Sum of electronic and thermal Enthalpies -2121.934070 Eh
Sum of electronic and thermal Free Energies -2122.027689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9790 -0.0579 -2.0757 3.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8179 -158.4269 -188.9501 11.9208 -2.3288 -13.1324

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