GENERAL INFO

Title: 000153015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 Cl 2 N 3 O 1
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: -2051.74177085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8064 -7.2846 2.5343 8.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0475 -196.7169 -178.9968 -11.6828 15.8310 2.5374

JOB |

Energies

Energy Value Units
SCF Done: -2051.74159104 Eh
Zero-point correction 0.474065 Eh
Thermal correction to Energy 0.503352 Eh
Thermal correction to Enthalpy 0.504297 Eh
Thermal correction to Gibbs Free Energy 0.411851 Eh
Sum of electronic and zero-point Energies -2051.267526 Eh
Sum of electronic and thermal Energies -2051.238239 Eh
Sum of electronic and thermal Enthalpies -2051.237294 Eh
Sum of electronic and thermal Free Energies -2051.329741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3428 -7.3397 1.5204 8.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2090 -193.3645 -177.8443 -11.9929 13.5677 -1.6045

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