GENERAL INFO

Title: 000037747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 Cl 1 N 1 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: -1517.67446700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8111 -1.8527 0.3781 3.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3879 -161.5824 -156.6824 -8.7138 3.4885 -3.7457

JOB |

Energies

Energy Value Units
SCF Done: -1517.67436364 Eh
Zero-point correction 0.431227 Eh
Thermal correction to Energy 0.454780 Eh
Thermal correction to Enthalpy 0.455724 Eh
Thermal correction to Gibbs Free Energy 0.376569 Eh
Sum of electronic and zero-point Energies -1517.243136 Eh
Sum of electronic and thermal Energies -1517.219584 Eh
Sum of electronic and thermal Enthalpies -1517.218640 Eh
Sum of electronic and thermal Free Energies -1517.297794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0198 1.4937 0.3612 3.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5817 -158.8561 -156.7841 -7.1133 -2.8462 4.2507

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