GENERAL INFO

Title: 000025105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 Cl 1 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: -1551.91830475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2994 1.0482 -0.9964 1.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5801 -177.2237 -160.7341 15.4070 -8.4840 2.6833

JOB |

Energies

Energy Value Units
SCF Done: -1551.91835116 Eh
Zero-point correction 0.436869 Eh
Thermal correction to Energy 0.461587 Eh
Thermal correction to Enthalpy 0.462531 Eh
Thermal correction to Gibbs Free Energy 0.381696 Eh
Sum of electronic and zero-point Energies -1551.481482 Eh
Sum of electronic and thermal Energies -1551.456765 Eh
Sum of electronic and thermal Enthalpies -1551.455820 Eh
Sum of electronic and thermal Free Energies -1551.536655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4207 0.8881 1.1017 1.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0275 -172.0758 -161.7905 -16.8450 -10.4591 -3.1906

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