GENERAL INFO

Title: 000023086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 Cl 1 N 1 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: -1442.53617923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0433 0.4090 1.0341 2.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6365 -166.3610 -148.0486 8.2762 -1.8407 0.9093

JOB |

Energies

Energy Value Units
SCF Done: -1442.53606407 Eh
Zero-point correction 0.427292 Eh
Thermal correction to Energy 0.448997 Eh
Thermal correction to Enthalpy 0.449941 Eh
Thermal correction to Gibbs Free Energy 0.374370 Eh
Sum of electronic and zero-point Energies -1442.108772 Eh
Sum of electronic and thermal Energies -1442.087067 Eh
Sum of electronic and thermal Enthalpies -1442.086123 Eh
Sum of electronic and thermal Free Energies -1442.161694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0355 -0.0428 1.1275 2.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7051 -164.7682 -148.8021 8.8686 -0.5045 3.2160

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