GENERAL INFO

Title: 000115857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 Cl 2 N 3
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: -1936.12112284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2554 0.7945 -2.4289 2.8472

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0864 -180.6490 -165.6533 -0.5297 10.2046 10.2792

JOB |

Energies

Energy Value Units
SCF Done: -1936.12113933 Eh
Zero-point correction 0.422794 Eh
Thermal correction to Energy 0.447571 Eh
Thermal correction to Enthalpy 0.448515 Eh
Thermal correction to Gibbs Free Energy 0.365901 Eh
Sum of electronic and zero-point Energies -1935.698345 Eh
Sum of electronic and thermal Energies -1935.673569 Eh
Sum of electronic and thermal Enthalpies -1935.672625 Eh
Sum of electronic and thermal Free Energies -1935.755238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2938 -1.0789 2.2957 2.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6796 -182.2881 -162.2527 1.4759 -8.3705 9.1694

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