GENERAL INFO

Title: 000109304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 Cl 3 N 3 O 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: -2393.71344964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5809 -1.2396 -0.3577 1.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9968 -185.5370 -166.7872 5.2076 0.1217 0.2253

JOB |

Energies

Energy Value Units
SCF Done: -2393.71344631 Eh
Zero-point correction 0.415248 Eh
Thermal correction to Energy 0.441054 Eh
Thermal correction to Enthalpy 0.441998 Eh
Thermal correction to Gibbs Free Energy 0.356907 Eh
Sum of electronic and zero-point Energies -2393.298199 Eh
Sum of electronic and thermal Energies -2393.272393 Eh
Sum of electronic and thermal Enthalpies -2393.271448 Eh
Sum of electronic and thermal Free Energies -2393.356539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4748 1.3287 0.1063 1.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0785 -183.4053 -169.2431 4.8305 2.6205 -6.5130

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