GENERAL INFO

Title: 000198241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1444.11913515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8246 1.2305 1.4366 11.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0536 -134.3918 -141.2584 17.1743 -1.8265 5.0350

JOB |

Energies

Energy Value Units
SCF Done: -1444.11904349 Eh
Zero-point correction 0.462692 Eh
Thermal correction to Energy 0.486854 Eh
Thermal correction to Enthalpy 0.487799 Eh
Thermal correction to Gibbs Free Energy 0.406093 Eh
Sum of electronic and zero-point Energies -1443.656352 Eh
Sum of electronic and thermal Energies -1443.632189 Eh
Sum of electronic and thermal Enthalpies -1443.631245 Eh
Sum of electronic and thermal Free Energies -1443.712951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5624 -0.3960 1.1755 11.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8726 -132.9447 -143.5923 14.2184 1.8772 -4.0826

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