GENERAL INFO

Title: 000187520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -2146.74332796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6543 -1.8675 -5.1947 5.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9682 -214.9844 -191.6359 -10.1795 14.3753 -0.1538

JOB |

Energies

Energy Value Units
SCF Done: -2146.74320617 Eh
Zero-point correction 0.467176 Eh
Thermal correction to Energy 0.496190 Eh
Thermal correction to Enthalpy 0.497134 Eh
Thermal correction to Gibbs Free Energy 0.408381 Eh
Sum of electronic and zero-point Energies -2146.276030 Eh
Sum of electronic and thermal Energies -2146.247016 Eh
Sum of electronic and thermal Enthalpies -2146.246072 Eh
Sum of electronic and thermal Free Energies -2146.334826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5998 1.0840 5.4185 5.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3066 -214.3248 -192.5114 11.8221 -14.6926 -3.7078

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