GENERAL INFO

Title: 000210472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122283
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: -1612.19813003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8040 0.6542 0.3669 2.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7331 -171.5010 -171.0572 -3.5286 8.4519 -3.3277

JOB |

Energies

Energy Value Units
SCF Done: -1612.19814262 Eh
Zero-point correction 0.472484 Eh
Thermal correction to Energy 0.500270 Eh
Thermal correction to Enthalpy 0.501214 Eh
Thermal correction to Gibbs Free Energy 0.408431 Eh
Sum of electronic and zero-point Energies -1611.725659 Eh
Sum of electronic and thermal Energies -1611.697873 Eh
Sum of electronic and thermal Enthalpies -1611.696929 Eh
Sum of electronic and thermal Free Energies -1611.789712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7909 0.4882 0.6351 2.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9186 -171.6022 -173.5264 -10.2182 1.2222 -2.3394

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