GENERAL INFO

Title: 000210446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 Cl 1 N 2 O 2
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: -1612.18898955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9803 -1.7223 0.0114 3.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1862 -166.4043 -181.4823 -0.8316 3.6407 5.4953

JOB |

Energies

Energy Value Units
SCF Done: -1612.18899028 Eh
Zero-point correction 0.472091 Eh
Thermal correction to Energy 0.499062 Eh
Thermal correction to Enthalpy 0.500006 Eh
Thermal correction to Gibbs Free Energy 0.412050 Eh
Sum of electronic and zero-point Energies -1611.716899 Eh
Sum of electronic and thermal Energies -1611.689928 Eh
Sum of electronic and thermal Enthalpies -1611.688984 Eh
Sum of electronic and thermal Free Energies -1611.776940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8920 -1.3943 -1.2398 3.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5936 -177.1951 -170.6099 -3.2350 3.0530 8.6279

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