GENERAL INFO

Title: 000132341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74770
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: -2146.75117877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2044 3.4441 1.3139 3.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3377 -181.1258 -182.9262 -13.2244 18.7075 -5.5936

JOB |

Energies

Energy Value Units
SCF Done: -2146.75108661 Eh
Zero-point correction 0.468683 Eh
Thermal correction to Energy 0.497919 Eh
Thermal correction to Enthalpy 0.498863 Eh
Thermal correction to Gibbs Free Energy 0.404598 Eh
Sum of electronic and zero-point Energies -2146.282404 Eh
Sum of electronic and thermal Energies -2146.253168 Eh
Sum of electronic and thermal Enthalpies -2146.252224 Eh
Sum of electronic and thermal Free Energies -2146.346489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0426 3.0583 -1.2277 3.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0359 -177.8075 -184.6940 -3.4817 20.5841 9.6459

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