GENERAL INFO

Title: 000055546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 3 N 3 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: -2316.27182131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9593 -0.1305 -1.9081 2.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3740 -166.5587 -176.0170 -4.2620 -4.7226 -9.2045

JOB |

Energies

Energy Value Units
SCF Done: -2316.27193427 Eh
Zero-point correction 0.363720 Eh
Thermal correction to Energy 0.388884 Eh
Thermal correction to Enthalpy 0.389828 Eh
Thermal correction to Gibbs Free Energy 0.303505 Eh
Sum of electronic and zero-point Energies -2315.908214 Eh
Sum of electronic and thermal Energies -2315.883050 Eh
Sum of electronic and thermal Enthalpies -2315.882106 Eh
Sum of electronic and thermal Free Energies -2315.968429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9624 -1.6771 -0.9116 2.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0775 -182.3893 -161.0700 -6.5451 0.5515 -1.5016

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