GENERAL INFO

Title: 000032622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -2184.43915901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7028 4.4598 -2.1257 5.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2641 -160.5598 -148.8406 11.8836 -12.4083 -0.8515

JOB |

Energies

Energy Value Units
SCF Done: -2184.43910603 Eh
Zero-point correction 0.384047 Eh
Thermal correction to Energy 0.409680 Eh
Thermal correction to Enthalpy 0.410624 Eh
Thermal correction to Gibbs Free Energy 0.321890 Eh
Sum of electronic and zero-point Energies -2184.055059 Eh
Sum of electronic and thermal Energies -2184.029426 Eh
Sum of electronic and thermal Enthalpies -2184.028482 Eh
Sum of electronic and thermal Free Energies -2184.117216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2656 -4.9245 -1.2066 5.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6381 -152.8808 -149.6321 14.9024 9.1818 4.3166

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