GENERAL INFO

Title: 000034986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 Cl 3 N 4
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: -2105.94078441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5549 0.0648 2.6068 5.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3884 -137.4574 -142.9414 -4.7430 -6.3958 -0.3545

JOB |

Energies

Energy Value Units
SCF Done: -2105.94073170 Eh
Zero-point correction 0.327691 Eh
Thermal correction to Energy 0.350611 Eh
Thermal correction to Enthalpy 0.351556 Eh
Thermal correction to Gibbs Free Energy 0.271418 Eh
Sum of electronic and zero-point Energies -2105.613041 Eh
Sum of electronic and thermal Energies -2105.590120 Eh
Sum of electronic and thermal Enthalpies -2105.589176 Eh
Sum of electronic and thermal Free Energies -2105.669313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8037 1.8197 1.0775 5.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6801 -140.0011 -137.8537 0.7594 5.3786 -1.0814

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